(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

C25H24N4O4S2 — CID 53347898

About (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide (PubChem CID 53347898) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
• PubChem CID: 53347898
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
• SMILES: COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3nccc4ccccc34)n2)cc1
• InChI: InChI=1S/C25H24N4O4S2/c1-33-19-11-9-18(10-12-19)21-16-34-25(27-21)28-23(30)22-8-4-5-15-29(22)35(31,32)24-20-7-3-2-6-17(20)13-14-26-24/h2-3,6-7,9-14,16,22H,4-5,8,15H2,1H3,(H,27,28,30)/t22-/m1/s1
• InChIKey: NTOCWVFCKNJPJO-JOCHJYFZSA-N
• XLogP: 4.55
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide (CID 53347898) is (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide is COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3nccc4ccccc34)n2)cc1.

What is the InChIKey of (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide?

The InChIKey is NTOCWVFCKNJPJO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-33-19-11-9-18(10-12-19)21-16-34-25(27-21)28-23(30)22-8-4-5-15-29(22)35(31,32)24-20-7-3-2-6-17(20)13-14-26-24/h2-3,6-7,9-14,16,22H,4-5,8,15H2,1H3,(H,27,28,30)/t22-/m1/s1.

What are the key properties of (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide?

(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 53347898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).