N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

C23H30N4O4S3 — CID 3837323

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (PubChem CID 3837323) has the molecular formula C23H30N4O4S3 and a molecular weight of 522.72 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• PubChem CID: 3837323
• Molecular Formula: C23H30N4O4S3
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.14
• IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C1(NC(=O)c3c(SC)nsc3SC)CCNCC1)CC2
• InChI: InChI=1S/C23H30N4O4S3/c1-30-16-11-14-5-10-27(13-15(14)12-17(16)31-2)22(29)23(6-8-24-9-7-23)25-19(28)18-20(32-3)26-34-21(18)33-4/h11-12,24H,5-10,13H2,1-4H3,(H,25,28)
• InChIKey: ORRALWBTBMXRAN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (CID 3837323) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is COc1cc2c(cc1OC)CN(C(=O)C1(NC(=O)c3c(SC)nsc3SC)CCNCC1)CC2.

What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

The InChIKey is ORRALWBTBMXRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S3/c1-30-16-11-14-5-10-27(13-15(14)12-17(16)31-2)22(29)23(6-8-24-9-7-23)25-19(28)18-20(32-3)26-34-21(18)33-4/h11-12,24H,5-10,13H2,1-4H3,(H,25,28).

What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide has a molecular weight of 522.72 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 3837323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).