5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide

C22H25ClN8O2S — CID 170179503

IUPAC5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)Cc1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)[C@H]1O
InChIInChI=1S/C22H25ClN8O2S/c1-11(2)6-18-28-14-8-24-13(20-26-10-27-30-20)7-16(14)31(18)15-5-3-4-12(19(15)32)29-21(33)22-25-9-17(23)34-22/h7-12,15,19,32H,3-6H2,1-2H3,(H,29,33)(H,26,27,30)/t12-,15+,19+/m0/s1
InChIKeyDSVHXZZLSFLHPW-IOHHAYIISA-N
MW501.02 g/mol
LogP3.41
Rot. Bonds6

About 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide

5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 170179503) has the molecular formula C22H25ClN8O2S and a molecular weight of 501.02 g/mol. Its IUPAC name is 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
PubChem CID170179503
Molecular FormulaC22H25ClN8O2S
Molecular Weight501.02 g/mol
Exact Mass500.15
IUPAC Name5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)Cc1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)[C@H]1O
InChIInChI=1S/C22H25ClN8O2S/c1-11(2)6-18-28-14-8-24-13(20-26-10-27-30-20)7-16(14)31(18)15-5-3-4-12(19(15)32)29-21(33)22-25-9-17(23)34-22/h7-12,15,19,32H,3-6H2,1-2H3,(H,29,33)(H,26,27,30)/t12-,15+,19+/m0/s1
InChIKeyDSVHXZZLSFLHPW-IOHHAYIISA-N
XLogP3.41
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (CID 170179503) is 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is CC(C)Cc1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)[C@H]1O.
What is the InChIKey of 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is DSVHXZZLSFLHPW-IOHHAYIISA-N. The full InChI is InChI=1S/C22H25ClN8O2S/c1-11(2)6-18-28-14-8-24-13(20-26-10-27-30-20)7-16(14)31(18)15-5-3-4-12(19(15)32)29-21(33)22-25-9-17(23)34-22/h7-12,15,19,32H,3-6H2,1-2H3,(H,29,33)(H,26,27,30)/t12-,15+,19+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 501.02 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,2R,3R)-2-hydroxy-3-[2-(2-methylpropyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 170179503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).