4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide

C38H38ClF3N10O2S2 — CID 91076188

IUPAC4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCN(c4ncccc4C)C[C@H]3C)sc2c1.O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C20H23N5OS.C18H15ClF3N5OS/c1-13-6-7-16-17(11-13)27-19(22-16)23-20(26)25-10-9-24(12-15(25)3)18-14(2)5-4-8-21-18;19-12-2-1-5-23-15(12)26-6-8-27(9-7-26)17(28)25-16-24-13-4-3-11(18(20,21)22)10-14(13)29-16/h4-8,11,15H,9-10,12H2,1-3H3,(H,22,23,26);1-5,10H,6-9H2,(H,24,25,28)/t15-;/m1./s1
InChIKeyHVGWECUDHTZIMW-XFULWGLBSA-N
MW823.37 g/mol
LogP8.77
Rot. Bonds4

About 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 91076188) has the molecular formula C38H38ClF3N10O2S2 and a molecular weight of 823.37 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
PubChem CID91076188
Molecular FormulaC38H38ClF3N10O2S2
Molecular Weight823.37 g/mol
Exact Mass822.23
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc2nc(NC(=O)N3CCN(c4ncccc4C)C[C@H]3C)sc2c1.O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C20H23N5OS.C18H15ClF3N5OS/c1-13-6-7-16-17(11-13)27-19(22-16)23-20(26)25-10-9-24(12-15(25)3)18-14(2)5-4-8-21-18;19-12-2-1-5-23-15(12)26-6-8-27(9-7-26)17(28)25-16-24-13-4-3-11(18(20,21)22)10-14(13)29-16/h4-8,11,15H,9-10,12H2,1-3H3,(H,22,23,26);1-5,10H,6-9H2,(H,24,25,28)/t15-;/m1./s1
InChIKeyHVGWECUDHTZIMW-XFULWGLBSA-N
XLogP8.77
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.37
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 10409032
5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612211
(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 10094501
4-(3-Chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-2-benzothiazolyl]-1-piperazinecarboxamide
CID 10321101
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 10456737
(2R)-4-(3-chloropyridin-2-yl)-2-methyl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
CID 10479181
(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 58033170
4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 85134934
(2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 87470324
4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 89361883
4-(3-chloropyrazin-2-yl)-4-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 89361887
4-(3-chloropyrazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 89361893

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide (CID 91076188) is 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide is Cc1ccc2nc(NC(=O)N3CCN(c4ncccc4C)C[C@H]3C)sc2c1.O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is HVGWECUDHTZIMW-XFULWGLBSA-N. The full InChI is InChI=1S/C20H23N5OS.C18H15ClF3N5OS/c1-13-6-7-16-17(11-13)27-19(22-16)23-20(26)25-10-9-24(12-15(25)3)18-14(2)5-4-8-21-18;19-12-2-1-5-23-15(12)26-6-8-27(9-7-26)17(28)25-16-24-13-4-3-11(18(20,21)22)10-14(13)29-16/h4-8,11,15H,9-10,12H2,1-3H3,(H,22,23,26);1-5,10H,6-9H2,(H,24,25,28)/t15-;/m1./s1.
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 823.37 g/mol, XLogP of 8.77, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide;(2R)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 91076188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).