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

C25H31N3O5S — CID 93055427

IUPAC(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccccc4)C3)c(C)cc2NC1=O
InChIInChI=1S/C25H31N3O5S/c1-3-21-25(30)27-20-14-17(2)23(15-22(20)33-21)34(31,32)28-13-7-10-19(16-28)24(29)26-12-11-18-8-5-4-6-9-18/h4-6,8-9,14-15,19,21H,3,7,10-13,16H2,1-2H3,(H,26,29)(H,27,30)/t19-,21-/m0/s1
InChIKeyYAGLLGXFJLMMPZ-FPOVZHCZSA-N
MW485.61 g/mol
LogP2.86
Rot. Bonds7

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

(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 93055427) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID93055427
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccccc4)C3)c(C)cc2NC1=O
InChIInChI=1S/C25H31N3O5S/c1-3-21-25(30)27-20-14-17(2)23(15-22(20)33-21)34(31,32)28-13-7-10-19(16-28)24(29)26-12-11-18-8-5-4-6-9-18/h4-6,8-9,14-15,19,21H,3,7,10-13,16H2,1-2H3,(H,26,29)(H,27,30)/t19-,21-/m0/s1
InChIKeyYAGLLGXFJLMMPZ-FPOVZHCZSA-N
XLogP2.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 50764778
(3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734514
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide
CID 50764720
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 99734578
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 93055467
(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
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 93055448
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
(3R)-N-ethyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 99768715
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide (CID 93055427) is (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide is CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccccc4)C3)c(C)cc2NC1=O.
What is the InChIKey of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is YAGLLGXFJLMMPZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-21-25(30)27-20-14-17(2)23(15-22(20)33-21)34(31,32)28-13-7-10-19(16-28)24(29)26-12-11-18-8-5-4-6-9-18/h4-6,8-9,14-15,19,21H,3,7,10-13,16H2,1-2H3,(H,26,29)(H,27,30)/t19-,21-/m0/s1.
What are the key properties of (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 93055427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).