N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C25H31ClN6O4S2 — CID 68909335

About N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 68909335) has the molecular formula C25H31ClN6O4S2 and a molecular weight of 579.15 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 68909335
• Molecular Formula: C25H31ClN6O4S2
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CS(=O)(=O)NCCN1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C25H31ClN6O4S2/c1-38(35,36)27-9-11-32-10-8-20-22(14-32)37-25(31-20)24(34)30-19-5-3-2-4-18(19)29-23(33)21-13-15-12-16(26)6-7-17(15)28-21/h6-7,12-13,18-19,27-28H,2-5,8-11,14H2,1H3,(H,29,33)(H,30,34)/t18-,19+/m1/s1
• InChIKey: ZMDCTAQCOSJTDD-MOPGFXCFSA-N
• XLogP: 2.66
• TPSA: 136.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 68909335) is N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CS(=O)(=O)NCCN1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

What is the InChIKey of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is ZMDCTAQCOSJTDD-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H31ClN6O4S2/c1-38(35,36)27-9-11-32-10-8-20-22(14-32)37-25(31-20)24(34)30-19-5-3-2-4-18(19)29-23(33)21-13-15-12-16(26)6-7-17(15)28-21/h6-7,12-13,18-19,27-28H,2-5,8-11,14H2,1H3,(H,29,33)(H,30,34)/t18-,19+/m1/s1.

What are the key properties of N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 579.15 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-[2-(methanesulfonamido)ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 68909335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).