[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C126H152F6N32O10S — CID 160519708

IUPAC[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESC=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCN(C5CC5)CC4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(Oc4cncnc4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3OC3CCN(C4CC4)CC3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3cncnc3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C27H35F3N6O2.C27H38N6O2.C26H28N6O2S.C23H24F3N7O2.C23H27N7O2/c1-19(2)31-25-7-10-36(32-25)26(37)35-13-11-33(12-14-35)18-20-15-21(27(28,29)30)17-24(16-20)38-23-5-8-34(9-6-23)22-3-4-22;1-20(2)28-26-10-13-33(29-26)27(34)32-16-14-30(15-17-32)19-22-5-4-21(3)18-25(22)35-24-8-11-31(12-9-24)23-6-7-23;1-18(2)27-24-10-11-32(29-24)26(33)31-14-12-30(13-15-31)17-20-9-8-19(3)16-22(20)34-25-28-21-6-4-5-7-23(21)35-25;1-16(2)29-21-3-4-33(30-21)22(34)32-7-5-31(6-8-32)14-17-9-18(23(24,25)26)11-19(10-17)35-20-12-27-15-28-13-20;1-17(2)26-22-6-7-30(27-22)23(31)29-10-8-28(9-11-29)15-19-5-4-18(3)12-21(19)32-20-13-24-16-25-14-20/h7,10,15-17,22-23H,1,3-6,8-9,11-14,18H2,2H3,(H,31,32);4-5,10,13,18,23-24H,1,6-9,11-12,14-17,19H2,2-3H3,(H,28,29);4-11,16H,1,12-15,17H2,2-3H3,(H,27,29);3-4,9-13,15H,1,5-8,14H2,2H3,(H,29,30);4-7,12-14,16H,1,8-11,15H2,2-3H3,(H,26,27)
InChIKeyQUCORRFTHRXBEF-UHFFFAOYSA-N
MW2420.87 g/mol
LogP21.61
Rot. Bonds32

About [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 160519708) has the molecular formula C126H152F6N32O10S and a molecular weight of 2420.87 g/mol. Its IUPAC name is [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID160519708
Molecular FormulaC126H152F6N32O10S
Molecular Weight2420.87 g/mol
Exact Mass2419.20
IUPAC Name[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESC=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCN(C5CC5)CC4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(Oc4cncnc4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3OC3CCN(C4CC4)CC3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3cncnc3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C27H35F3N6O2.C27H38N6O2.C26H28N6O2S.C23H24F3N7O2.C23H27N7O2/c1-19(2)31-25-7-10-36(32-25)26(37)35-13-11-33(12-14-35)18-20-15-21(27(28,29)30)17-24(16-20)38-23-5-8-34(9-6-23)22-3-4-22;1-20(2)28-26-10-13-33(29-26)27(34)32-16-14-30(15-17-32)19-22-5-4-21(3)18-25(22)35-24-8-11-31(12-9-24)23-6-7-23;1-18(2)27-24-10-11-32(29-24)26(33)31-14-12-30(13-15-31)17-20-9-8-19(3)16-22(20)34-25-28-21-6-4-5-7-23(21)35-25;1-16(2)29-21-3-4-33(30-21)22(34)32-7-5-31(6-8-32)14-17-9-18(23(24,25)26)11-19(10-17)35-20-12-27-15-28-13-20;1-17(2)26-22-6-7-30(27-22)23(31)29-10-8-28(9-11-29)15-19-5-4-18(3)12-21(19)32-20-13-24-16-25-14-20/h7,10,15-17,22-23H,1,3-6,8-9,11-14,18H2,2H3,(H,31,32);4-5,10,13,18,23-24H,1,6-9,11-12,14-17,19H2,2-3H3,(H,28,29);4-11,16H,1,12-15,17H2,2-3H3,(H,27,29);3-4,9-13,15H,1,5-8,14H2,2H3,(H,29,30);4-7,12-14,16H,1,8-11,15H2,2-3H3,(H,26,27)
InChIKeyQUCORRFTHRXBEF-UHFFFAOYSA-N
XLogP21.61
TPSA384.08 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002420.87
LogP ≤ 521.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[[3-(1,3-Benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158827831
[1-[[2-(1,3-Benzothiazol-2-yloxy)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[[3-(1,3-benzothiazol-2-yloxy)-5-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[(3-methyl-5-pyrimidin-5-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[1-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158024131
[4-[[2-(1,3-Benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,3-benzothiazol-2-yloxy)-5-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(3-methyl-5-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158906816
Tert-butyl 4-[4-[[7-(2,3-dihydro-1-benzofuran-7-yl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 160780301
4-tert-butylcyclohexene;5-tert-butyl-N-cyclopropylpyridin-2-amine;5-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)pyridine;2-tert-butyl-5-methyl-2,3-dihydro-1-benzofuran;8-tert-butyl-3-methylidene-4H-chromene;4-tert-butyl-1-methylpiperidin-2-one;1-tert-butyl-4-phenoxybenzene;2-[(4-tert-butylphenoxy)methyl]-1-methylimidazole;2-(3,3-dimethylbutyl)-1,3-benzothiazole;2-(3,3-dimethylbutyl)pyridine;2-(5,5-dimethylhexyl)pyrimidine;2-(4,4-dimethylpentyl)pyrimidine;6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene;4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole;2,2,5-trimethylhexane
CID 167644806

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 160519708) is [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCN(C5CC5)CC4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(Oc4cncnc4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3OC3CCN(C4CC4)CC3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3cncnc3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3Oc3nc4ccccc4s3)CC2)n1.
What is the InChIKey of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is QUCORRFTHRXBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2.C27H38N6O2.C26H28N6O2S.C23H24F3N7O2.C23H27N7O2/c1-19(2)31-25-7-10-36(32-25)26(37)35-13-11-33(12-14-35)18-20-15-21(27(28,29)30)17-24(16-20)38-23-5-8-34(9-6-23)22-3-4-22;1-20(2)28-26-10-13-33(29-26)27(34)32-16-14-30(15-17-32)19-22-5-4-21(3)18-25(22)35-24-8-11-31(12-9-24)23-6-7-23;1-18(2)27-24-10-11-32(29-24)26(33)31-14-12-30(13-15-31)17-20-9-8-19(3)16-22(20)34-25-28-21-6-4-5-7-23(21)35-25;1-16(2)29-21-3-4-33(30-21)22(34)32-7-5-31(6-8-32)14-17-9-18(23(24,25)26)11-19(10-17)35-20-12-27-15-28-13-20;1-17(2)26-22-6-7-30(27-22)23(31)29-10-8-28(9-11-29)15-19-5-4-18(3)12-21(19)32-20-13-24-16-25-14-20/h7,10,15-17,22-23H,1,3-6,8-9,11-14,18H2,2H3,(H,31,32);4-5,10,13,18,23-24H,1,6-9,11-12,14-17,19H2,2-3H3,(H,28,29);4-11,16H,1,12-15,17H2,2-3H3,(H,27,29);3-4,9-13,15H,1,5-8,14H2,2H3,(H,29,30);4-7,12-14,16H,1,8-11,15H2,2-3H3,(H,26,27).
What are the key properties of [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 2420.87 g/mol, XLogP of 21.61, 32 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1-cyclopropylpiperidin-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1-cyclopropylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[(4-methyl-2-pyrimidin-5-yloxyphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[3-(prop-1-en-2-ylamino)pyrazol-1-yl]-[4-[[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 160519708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).