(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide

C25H31N3O5S — CID 93055448

IUPAC(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](CC)O4)C2)c1
InChIInChI=1S/C25H31N3O5S/c1-4-17-8-6-10-19(13-17)26-24(29)18-9-7-11-28(15-18)34(31,32)23-14-22-20(12-16(23)3)27-25(30)21(5-2)33-22/h6,8,10,12-14,18,21H,4-5,7,9,11,15H2,1-3H3,(H,26,29)(H,27,30)/t18-,21+/m1/s1
InChIKeyMWIXKJDKFZNZPK-NQIIRXRSSA-N
MW485.61 g/mol
LogP3.71
Rot. Bonds6

About (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide

(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide (PubChem CID 93055448) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
PubChem CID93055448
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
SMILESCCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](CC)O4)C2)c1
InChIInChI=1S/C25H31N3O5S/c1-4-17-8-6-10-19(13-17)26-24(29)18-9-7-11-28(15-18)34(31,32)23-14-22-20(12-16(23)3)27-25(30)21(5-2)33-22/h6,8,10,12-14,18,21H,4-5,7,9,11,15H2,1-3H3,(H,26,29)(H,27,30)/t18-,21+/m1/s1
InChIKeyMWIXKJDKFZNZPK-NQIIRXRSSA-N
XLogP3.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93055441
(3R)-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 99734562
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734537
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93055427
(3S)-N-cyclopropyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93055421
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 93053602
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 50764779
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053624

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide (CID 93055448) is (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide is CCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](CC)O4)C2)c1.
What is the InChIKey of (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide?
The InChIKey is MWIXKJDKFZNZPK-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-4-17-8-6-10-19(13-17)26-24(29)18-9-7-11-28(15-18)34(31,32)23-14-22-20(12-16(23)3)27-25(30)21(5-2)33-22/h6,8,10,12-14,18,21H,4-5,7,9,11,15H2,1-3H3,(H,26,29)(H,27,30)/t18-,21+/m1/s1.
What are the key properties of (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide?
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 93055448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).