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

C29H36ClN7O4S — CID 16660962

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

5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide (PubChem CID 16660962) has the molecular formula C29H36ClN7O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide
• PubChem CID: 16660962
• Molecular Formula: C29H36ClN7O4S
• Molecular Weight: 614.17 g/mol
• Exact Mass: 613.22
• IUPAC Name: 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide
• SMILES: CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3C(=O)N(C)C)sc2C1
• InChI: InChI=1S/C29H36ClN7O4S/c1-35(2)28(40)15-6-8-19(21(12-15)33-26(39)27-34-20-10-11-37(5)14-22(20)42-27)32-25(38)24-23(29(41)36(3)4)17-13-16(30)7-9-18(17)31-24/h7,9,13,15,19,21,31H,6,8,10-12,14H2,1-5H3,(H,32,38)(H,33,39)/t15-,19-,21+/m0/s1
• InChIKey: WCOFJANBYJEZLV-PAXLWEDBSA-N
• XLogP: 2.75
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.17
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide (CID 16660962) is 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide.

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

The canonical SMILES for 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3[nH]c4ccc(Cl)cc4c3C(=O)N(C)C)sc2C1.

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

The InChIKey is WCOFJANBYJEZLV-PAXLWEDBSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-35(2)28(40)15-6-8-19(21(12-15)33-26(39)27-34-20-10-11-37(5)14-22(20)42-27)32-25(38)24-23(29(41)36(3)4)17-13-16(30)7-9-18(17)31-24/h7,9,13,15,19,21,31H,6,8,10-12,14H2,1-5H3,(H,32,38)(H,33,39)/t15-,19-,21+/m0/s1.

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

5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide has a molecular weight of 614.17 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-3-N,3-N-dimethyl-1H-indole-2,3-dicarboxamide is sourced from PubChem (CID 16660962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).