N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C27H33ClN6O3S — CID 70895931

About N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 70895931) has the molecular formula C27H33ClN6O3S and a molecular weight of 557.12 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 70895931
• Molecular Formula: C27H33ClN6O3S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CN1CCC2N=C(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)SC2C1
• InChI: InChI=1S/C27H33ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19-21,23H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,20?,21+,23?/m0/s1
• InChIKey: XYOCPEOJPBPOJQ-JGIONTFYSA-N
• XLogP: 2.58
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 70895931) is N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCC2N=C(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)SC2C1.

What is the InChIKey of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is XYOCPEOJPBPOJQ-JGIONTFYSA-N. The full InChI is InChI=1S/C27H33ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19-21,23H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,20?,21+,23?/m0/s1.

What are the key properties of N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 557.12 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,5S)-2-[(7-chloroisoquinoline-3-carbonyl)amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 70895931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).