1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C101H86F8N18O6S2 — CID 159976174

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.O=C(Cc1nc(-c2ccc(F)cc2)cn1-c1ccc(F)cc1)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C28H23F2N5O2.C25H22F2N4OS.C24H21F2N5OS.C24H20F2N4O2/c29-20-7-5-19(6-8-20)24-18-35(22-11-9-21(30)10-12-22)26(31-24)17-27(36)33-13-15-34(16-14-33)28-23-3-1-2-4-25(23)37-32-28;1-16-28-21-10-12-30(13-11-23(21)33-16)25(32)14-24-29-22(17-2-4-18(26)5-3-17)15-31(24)20-8-6-19(27)7-9-20;25-16-3-1-15(2-4-16)20-14-31(18-7-5-17(26)6-8-18)22(28-20)13-23(32)30-11-9-19-21(10-12-30)33-24(27)29-19;1-15-27-20-10-11-29(14-22(20)32-15)24(31)12-23-28-21(16-2-4-17(25)5-3-16)13-30(23)19-8-6-18(26)7-9-19/h1-12,18H,13-17H2;2-9,15H,10-14H2,1H3;1-8,14H,9-13H2,(H2,27,29);2-9,13H,10-12,14H2,1H3
InChIKeyOFEMQQJVZHYQOG-UHFFFAOYSA-N
MW1864.04 g/mol
LogP17.87
Rot. Bonds17

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 159976174) has the molecular formula C101H86F8N18O6S2 and a molecular weight of 1864.04 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
PubChem CID159976174
Molecular FormulaC101H86F8N18O6S2
Molecular Weight1864.04 g/mol
Exact Mass1862.63
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.O=C(Cc1nc(-c2ccc(F)cc2)cn1-c1ccc(F)cc1)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C28H23F2N5O2.C25H22F2N4OS.C24H21F2N5OS.C24H20F2N4O2/c29-20-7-5-19(6-8-20)24-18-35(22-11-9-21(30)10-12-22)26(31-24)17-27(36)33-13-15-34(16-14-33)28-23-3-1-2-4-25(23)37-32-28;1-16-28-21-10-12-30(13-11-23(21)33-16)25(32)14-24-29-22(17-2-4-18(26)5-3-17)15-31(24)20-8-6-19(27)7-9-20;25-16-3-1-15(2-4-16)20-14-31(18-7-5-17(26)6-8-18)22(28-20)13-23(32)30-11-9-19-21(10-12-30)33-24(27)29-19;1-15-27-20-10-11-29(14-22(20)32-15)24(31)12-23-28-21(16-2-4-17(25)5-3-16)13-30(23)19-8-6-18(26)7-9-19/h1-12,18H,13-17H2;2-9,15H,10-14H2,1H3;1-8,14H,9-13H2,(H2,27,29);2-9,13H,10-12,14H2,1H3
InChIKeyOFEMQQJVZHYQOG-UHFFFAOYSA-N
XLogP17.87
TPSA259.62 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.04
LogP ≤ 517.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone with MolForge

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Related Compounds

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(3-methoxyphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 159853980
CID 160822927
CID 160822927
1,2-Dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline
CID 161145167
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)imidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 161284154
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1-(4-fluorophenyl)-4-(4-methylphenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 161575344
1-[4-(1,3-Benzoxazol-2-yl)piperazin-1-yl]-2-(3,5-diphenylpyrazol-1-yl)ethanone;1-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-[4-(4,5-dimethyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(3,5-diphenylpyrazol-1-yl)ethanone
CID 161809244
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-methoxyphenyl)-1-phenylimidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 162080385

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 159976174) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is Cc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.Nc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)cc3)cn1-c1ccc(F)cc1)CC2.O=C(Cc1nc(-c2ccc(F)cc2)cn1-c1ccc(F)cc1)N1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is OFEMQQJVZHYQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2.C25H22F2N4OS.C24H21F2N5OS.C24H20F2N4O2/c29-20-7-5-19(6-8-20)24-18-35(22-11-9-21(30)10-12-22)26(31-24)17-27(36)33-13-15-34(16-14-33)28-23-3-1-2-4-25(23)37-32-28;1-16-28-21-10-12-30(13-11-23(21)33-16)25(32)14-24-29-22(17-2-4-18(26)5-3-17)15-31(24)20-8-6-19(27)7-9-20;25-16-3-1-15(2-4-16)20-14-31(18-7-5-17(26)6-8-18)22(28-20)13-23(32)30-11-9-19-21(10-12-30)33-24(27)29-19;1-15-27-20-10-11-29(14-22(20)32-15)24(31)12-23-28-21(16-2-4-17(25)5-3-16)13-30(23)19-8-6-18(26)7-9-19/h1-12,18H,13-17H2;2-9,15H,10-14H2,1H3;1-8,14H,9-13H2,(H2,27,29);2-9,13H,10-12,14H2,1H3.
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1864.04 g/mol, XLogP of 17.87, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[1,4-bis(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 159976174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).