1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile

C241H237F21N36O11S3 — CID 159190454

IUPAC1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(CCNC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CCCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CCSC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CSCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(SCCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1
InChIInChI=1S/C31H31F3N4O.C31H32N4O2.C30H30F3N5O2.C30H30F3N5O.3C30H29F3N4OS.C29H27F3N6O2/c1-20(2)26-17-25(35-3)18-27-29(26)39-30(37-27)23-9-7-21(8-10-23)5-4-6-22-13-15-38(16-14-22)28-12-11-24(19-36-28)31(32,33)34;1-21(2)28-18-25(32-4)19-29-30(28)37-31(33-29)24-9-7-23(8-10-24)17-27(36)20-34-13-15-35(16-14-34)26-11-5-22(3)6-12-26;1-19(2)25-15-23(34-3)16-26-28(25)40-29(36-26)21-6-4-20(5-7-21)14-24(39)18-37-10-12-38(13-11-37)27-9-8-22(17-35-27)30(31,32)33;1-19(2)25-15-21(17-34)16-26-28(25)39-29(37-26)22-5-3-20(4-6-22)9-12-35-24-10-13-38(14-11-24)27-8-7-23(18-36-27)30(31,32)33;1-19(2)25-16-23(34-3)17-26-28(25)38-29(36-26)21-4-7-24(8-5-21)39-15-12-20-10-13-37(14-11-20)27-9-6-22(18-35-27)30(31,32)33;1-19(2)25-16-23(34-3)17-26-28(25)38-29(36-26)21-6-4-20(5-7-21)12-15-39-24-10-13-37(14-11-24)27-9-8-22(18-35-27)30(31,32)33;1-19(2)25-14-24(34-3)15-26-28(25)38-29(36-26)22-6-4-20(5-7-22)17-39-18-21-10-12-37(13-11-21)27-9-8-23(16-35-27)30(31,32)33;1-18(2)23-15-21(33-3)16-24-26(23)40-27(35-24)20-6-4-19(5-7-20)14-22(39)17-37-10-12-38(13-11-37)28-34-9-8-25(36-28)29(30,31)32/h7-12,17-20,22H,4-6,13-16H2,1-2H3;5-12,18-19,21H,13-17,20H2,1-3H3;4-9,15-17,19,24,39H,10-14,18H2,1-2H3;3-8,15-16,18-19,24,35H,9-14H2,1-2H3;4-9,16-20H,10-15H2,1-2H3;4-9,16-19,24H,10-15H2,1-2H3;4-9,14-16,19,21H,10-13,17-18H2,1-2H3;4-9,15-16,18H,10-14,17H2,1-2H3
InChIKeyKOACYXSZGYJQPL-UHFFFAOYSA-N
MW4308.95 g/mol
LogP60.40
Rot. Bonds56

About 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile

1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 159190454) has the molecular formula C241H237F21N36O11S3 and a molecular weight of 4308.95 g/mol. Its IUPAC name is 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID159190454
Molecular FormulaC241H237F21N36O11S3
Molecular Weight4308.95 g/mol
Exact Mass4305.79
IUPAC Name1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(CCNC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CCCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CCSC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CSCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(SCCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1
InChIInChI=1S/C31H31F3N4O.C31H32N4O2.C30H30F3N5O2.C30H30F3N5O.3C30H29F3N4OS.C29H27F3N6O2/c1-20(2)26-17-25(35-3)18-27-29(26)39-30(37-27)23-9-7-21(8-10-23)5-4-6-22-13-15-38(16-14-22)28-12-11-24(19-36-28)31(32,33)34;1-21(2)28-18-25(32-4)19-29-30(28)37-31(33-29)24-9-7-23(8-10-24)17-27(36)20-34-13-15-35(16-14-34)26-11-5-22(3)6-12-26;1-19(2)25-15-23(34-3)16-26-28(25)40-29(36-26)21-6-4-20(5-7-21)14-24(39)18-37-10-12-38(13-11-37)27-9-8-22(17-35-27)30(31,32)33;1-19(2)25-15-21(17-34)16-26-28(25)39-29(37-26)22-5-3-20(4-6-22)9-12-35-24-10-13-38(14-11-24)27-8-7-23(18-36-27)30(31,32)33;1-19(2)25-16-23(34-3)17-26-28(25)38-29(36-26)21-4-7-24(8-5-21)39-15-12-20-10-13-37(14-11-20)27-9-6-22(18-35-27)30(31,32)33;1-19(2)25-16-23(34-3)17-26-28(25)38-29(36-26)21-6-4-20(5-7-21)12-15-39-24-10-13-37(14-11-24)27-9-8-22(18-35-27)30(31,32)33;1-19(2)25-14-24(34-3)15-26-28(25)38-29(36-26)22-6-4-20(5-7-22)17-39-18-21-10-12-37(13-11-21)27-9-8-23(16-35-27)30(31,32)33;1-18(2)23-15-21(33-3)16-24-26(23)40-27(35-24)20-6-4-19(5-7-20)14-22(39)17-37-10-12-38(13-11-37)28-34-9-8-25(36-28)29(30,31)32/h7-12,17-20,22H,4-6,13-16H2,1-2H3;5-12,18-19,21H,13-17,20H2,1-3H3;4-9,15-17,19,24,39H,10-14,18H2,1-2H3;3-8,15-16,18-19,24,35H,9-14H2,1-2H3;4-9,16-20H,10-15H2,1-2H3;4-9,16-19,24H,10-15H2,1-2H3;4-9,14-16,19,21H,10-13,17-18H2,1-2H3;4-9,15-16,18H,10-14,17H2,1-2H3
InChIKeyKOACYXSZGYJQPL-UHFFFAOYSA-N
XLogP60.40
TPSA467.71 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds56
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004308.95
LogP ≤ 560.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

Analyze 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

7-Propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile
CID 158538481
CID 159220630
CID 159220630
N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;N-[6-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-3-pyridinyl]-2-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-one
CID 161017785
CID 161650189
CID 161650189

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 159190454) is 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile is CC(C)c1cc(C#N)cc2nc(-c3ccc(CCNC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5ccc(C)cc5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(=O)CN4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CC(O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CCCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CCSC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(CSCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.[C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(SCCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.
What is the InChIKey of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is KOACYXSZGYJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O.C31H32N4O2.C30H30F3N5O2.C30H30F3N5O.3C30H29F3N4OS.C29H27F3N6O2/c1-20(2)26-17-25(35-3)18-27-29(26)39-30(37-27)23-9-7-21(8-10-23)5-4-6-22-13-15-38(16-14-22)28-12-11-24(19-36-28)31(32,33)34;1-21(2)28-18-25(32-4)19-29-30(28)37-31(33-29)24-9-7-23(8-10-24)17-27(36)20-34-13-15-35(16-14-34)26-11-5-22(3)6-12-26;1-19(2)25-15-23(34-3)16-26-28(25)40-29(36-26)21-6-4-20(5-7-21)14-24(39)18-37-10-12-38(13-11-37)27-9-8-22(17-35-27)30(31,32)33;1-19(2)25-15-21(17-34)16-26-28(25)39-29(37-26)22-5-3-20(4-6-22)9-12-35-24-10-13-38(14-11-24)27-8-7-23(18-36-27)30(31,32)33;1-19(2)25-16-23(34-3)17-26-28(25)38-29(36-26)21-4-7-24(8-5-21)39-15-12-20-10-13-37(14-11-20)27-9-6-22(18-35-27)30(31,32)33;1-19(2)25-16-23(34-3)17-26-28(25)38-29(36-26)21-6-4-20(5-7-21)12-15-39-24-10-13-37(14-11-24)27-9-8-22(18-35-27)30(31,32)33;1-19(2)25-14-24(34-3)15-26-28(25)38-29(36-26)22-6-4-20(5-7-22)17-39-18-21-10-12-37(13-11-21)27-9-8-23(16-35-27)30(31,32)33;1-18(2)23-15-21(33-3)16-24-26(23)40-27(35-24)20-6-4-19(5-7-20)14-22(39)17-37-10-12-38(13-11-37)28-34-9-8-25(36-28)29(30,31)32/h7-12,17-20,22H,4-6,13-16H2,1-2H3;5-12,18-19,21H,13-17,20H2,1-3H3;4-9,15-17,19,24,39H,10-14,18H2,1-2H3;3-8,15-16,18-19,24,35H,9-14H2,1-2H3;4-9,16-20H,10-15H2,1-2H3;4-9,16-19,24H,10-15H2,1-2H3;4-9,14-16,19,21H,10-13,17-18H2,1-2H3;4-9,15-16,18H,10-14,17H2,1-2H3.
What are the key properties of 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 4308.95 g/mol, XLogP of 60.40, 56 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-one;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol;1-[4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-one;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylsulfanylmethyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propyl]phenyl]-1,3-benzoxazole;5-isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfanylethyl]phenyl]-1,3-benzoxazole;7-propan-2-yl-2-[4-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 159190454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).