(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide

C26H32N4O5S — CID 93053346

About (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide

(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 93053346) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
• PubChem CID: 93053346
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
• SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc3cccc(CN4CCCC4)c3)C1)OCC(=O)N2
• InChI: InChI=1S/C26H32N4O5S/c1-18-12-22-23(35-17-25(31)28-22)14-24(18)36(33,34)30-11-5-7-20(16-30)26(32)27-21-8-4-6-19(13-21)15-29-9-2-3-10-29/h4,6,8,12-14,20H,2-3,5,7,9-11,15-17H2,1H3,(H,27,32)(H,28,31)/t20-/m1/s1
• InChIKey: FINUAUGWSQLHIH-HXUWFJFHSA-N
• XLogP: 2.96
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide (CID 93053346) is (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc3cccc(CN4CCCC4)c3)C1)OCC(=O)N2.

What is the InChIKey of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide?

The InChIKey is FINUAUGWSQLHIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-18-12-22-23(35-17-25(31)28-22)14-24(18)36(33,34)30-11-5-7-20(16-30)26(32)27-21-8-4-6-19(13-21)15-29-9-2-3-10-29/h4,6,8,12-14,20H,2-3,5,7,9-11,15-17H2,1H3,(H,27,32)(H,28,31)/t20-/m1/s1.

What are the key properties of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide?

(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).