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

C29H37ClN6O4S — CID 58822123

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

N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58822123) has the molecular formula C29H37ClN6O4S and a molecular weight of 601.17 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58822123
• Molecular Formula: C29H37ClN6O4S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.23
• IUPAC Name: N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C(C)(C)CO)CC3)C1
• InChI: InChI=1S/C29H37ClN6O4S/c1-29(2,15-37)36-10-9-21-24(14-36)41-27(34-21)26(39)33-22-12-16(28(40)35(3)4)5-7-20(22)32-25(38)23-13-17-11-18(30)6-8-19(17)31-23/h6,8,11,13,16,20,22,31,37H,5,7,9-10,12,14-15H2,1-4H3,(H,32,38)(H,33,39)/t16-,20-,22+/m0/s1
• InChIKey: DVXIMNRUUKVGGU-XUEUYAKLSA-N
• XLogP: 3.19
• TPSA: 130.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58822123) is N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C(C)(C)CO)CC3)C1.

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

The InChIKey is DVXIMNRUUKVGGU-XUEUYAKLSA-N. The full InChI is InChI=1S/C29H37ClN6O4S/c1-29(2,15-37)36-10-9-21-24(14-36)41-27(34-21)26(39)33-22-12-16(28(40)35(3)4)5-7-20(22)32-25(38)23-13-17-11-18(30)6-8-19(17)31-23/h6,8,11,13,16,20,22,31,37H,5,7,9-10,12,14-15H2,1-4H3,(H,32,38)(H,33,39)/t16-,20-,22+/m0/s1.

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

N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 601.17 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-(1-hydroxy-2-methylpropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58822123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).