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

C23H27N3O5S — CID 50764467

IUPAC1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c1
InChIInChI=1S/C23H27N3O5S/c1-15-5-3-6-17(9-15)12-24-23(28)18-7-4-8-26(13-18)32(29,30)21-11-20-19(10-16(21)2)25-22(27)14-31-20/h3,5-6,9-11,18H,4,7-8,12-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyJCNYDTNUQGDWLQ-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.35
Rot. Bonds5

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

1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 50764467) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID50764467
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c1
InChIInChI=1S/C23H27N3O5S/c1-15-5-3-6-17(9-15)12-24-23(28)18-7-4-8-26(13-18)32(29,30)21-11-20-19(10-16(21)2)25-22(27)14-31-20/h3,5-6,9-11,18H,4,7-8,12-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyJCNYDTNUQGDWLQ-UHFFFAOYSA-N
XLogP2.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149
1-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133254889
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 93053346
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
N-[3-(azepan-1-yl)propyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764533
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 95068548
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764478
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (CID 50764467) is 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is Cc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c1.
What is the InChIKey of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JCNYDTNUQGDWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-5-3-6-17(9-15)12-24-23(28)18-7-4-8-26(13-18)32(29,30)21-11-20-19(10-16(21)2)25-22(27)14-31-20/h3,5-6,9-11,18H,4,7-8,12-14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 50764467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).