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

C21H31N3O5S — CID 93053212

IUPAC(3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCCCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C21H31N3O5S/c1-4-6-9-23(5-2)21(26)16-8-7-10-24(13-16)30(27,28)19-12-18-17(11-15(19)3)22-20(25)14-29-18/h11-12,16H,4-10,13-14H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyKXCAPKAOSGGHCL-INIZCTEOSA-N
MW437.56 g/mol
LogP2.38
Rot. Bonds7

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

(3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053212) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID93053212
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCCCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C21H31N3O5S/c1-4-6-9-23(5-2)21(26)16-8-7-10-24(13-16)30(27,28)19-12-18-17(11-15(19)3)22-20(25)14-29-18/h11-12,16H,4-10,13-14H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyKXCAPKAOSGGHCL-INIZCTEOSA-N
XLogP2.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
(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
(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-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053226
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135
ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 93053196
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764478
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053212) is (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is CCCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1.
What is the InChIKey of (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is KXCAPKAOSGGHCL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-4-6-9-23(5-2)21(26)16-8-7-10-24(13-16)30(27,28)19-12-18-17(11-15(19)3)22-20(25)14-29-18/h11-12,16H,4-10,13-14H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
(3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-N-ethyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).