1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide

C25H31N3O5S — CID 50764657

IUPAC1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCCN(C(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)C(C)O3)C1)c1cccc(C)c1
InChIInChI=1S/C25H31N3O5S/c1-5-28(20-10-6-8-16(2)12-20)25(30)19-9-7-11-27(15-19)34(31,32)23-14-22-21(13-17(23)3)26-24(29)18(4)33-22/h6,8,10,12-14,18-19H,5,7,9,11,15H2,1-4H3,(H,26,29)
InChIKeyKWMNIAOBQCJZQO-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.48
Rot. Bonds5

About 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide (PubChem CID 50764657) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide
PubChem CID50764657
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide
SMILESCCN(C(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)C(C)O3)C1)c1cccc(C)c1
InChIInChI=1S/C25H31N3O5S/c1-5-28(20-10-6-8-16(2)12-20)25(30)19-9-7-11-27(15-19)34(31,32)23-14-22-21(13-17(23)3)26-24(29)18(4)33-22/h6,8,10,12-14,18-19H,5,7,9,11,15H2,1-4H3,(H,26,29)
InChIKeyKWMNIAOBQCJZQO-UHFFFAOYSA-N
XLogP3.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 99768715
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93053514
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484
(3R)-N-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
(3R)-N-ethyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870758
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 50764825
(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697709
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053421

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide (CID 50764657) is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide is CCN(C(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)C(C)O3)C1)c1cccc(C)c1.
What is the InChIKey of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide?
The InChIKey is KWMNIAOBQCJZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-5-28(20-10-6-8-16(2)12-20)25(30)19-9-7-11-27(15-19)34(31,32)23-14-22-21(13-17(23)3)26-24(29)18(4)33-22/h6,8,10,12-14,18-19H,5,7,9,11,15H2,1-4H3,(H,26,29).
What are the key properties of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide?
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 50764657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).