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

C27H32ClN5O3S — CID 58208868

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

N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58208868) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 58208868
• Molecular Formula: C27H32ClN5O3S
• Molecular Weight: 542.11 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CCCC(=O)[C@H]1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
• InChI: InChI=1S/C27H32ClN5O3S/c1-3-4-23(34)15-5-7-19(30-25(35)22-13-16-11-17(28)6-8-18(16)29-22)21(12-15)31-26(36)27-32-20-9-10-33(2)14-24(20)37-27/h6,8,11,13,15,19,21,29H,3-5,7,9-10,12,14H2,1-2H3,(H,30,35)(H,31,36)/t15-,19?,21+/m0/s1
• InChIKey: HLPNCCQDMYTTMN-NIGAHDQZSA-N
• XLogP: 4.33
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.11
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58208868) is N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

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

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

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

The InChIKey is HLPNCCQDMYTTMN-NIGAHDQZSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-3-4-23(34)15-5-7-19(30-25(35)22-13-16-11-17(28)6-8-18(16)29-22)21(12-15)31-26(36)27-32-20-9-10-33(2)14-24(20)37-27/h6,8,11,13,15,19,21,29H,3-5,7,9-10,12,14H2,1-2H3,(H,30,35)(H,31,36)/t15-,19?,21+/m0/s1.

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

N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 542.11 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58208868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).