(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide

C23H28N4O5S — CID 93053602

IUPAC(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)cn4)C3)c(C)cc2NC1=O
InChIInChI=1S/C23H28N4O5S/c1-4-18-23(29)25-17-10-15(3)20(11-19(17)32-18)33(30,31)27-9-5-6-16(13-27)22(28)26-21-8-7-14(2)12-24-21/h7-8,10-12,16,18H,4-6,9,13H2,1-3H3,(H,25,29)(H,24,26,28)/t16-,18-/m0/s1
InChIKeyBDEHFLIAHRKQKG-WMZOPIPTSA-N
MW472.57 g/mol
LogP2.85
Rot. Bonds5

About (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide

(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 93053602) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
PubChem CID93053602
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)cn4)C3)c(C)cc2NC1=O
InChIInChI=1S/C23H28N4O5S/c1-4-18-23(29)25-17-10-15(3)20(11-19(17)32-18)33(30,31)27-9-5-6-16(13-27)22(28)26-21-8-7-14(2)12-24-21/h7-8,10-12,16,18H,4-6,9,13H2,1-3H3,(H,25,29)(H,24,26,28)/t16-,18-/m0/s1
InChIKeyBDEHFLIAHRKQKG-WMZOPIPTSA-N
XLogP2.85
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(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
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
(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)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
(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
(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-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 93055448
(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
(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-(3-methylbutyl)piperidine-3-carboxamide
CID 50764778

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-(5-methyl-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)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-(5-methyl-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide is CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)cn4)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-(5-methyl-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is BDEHFLIAHRKQKG-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-4-18-23(29)25-17-10-15(3)20(11-19(17)32-18)33(30,31)27-9-5-6-16(13-27)22(28)26-21-8-7-14(2)12-24-21/h7-8,10-12,16,18H,4-6,9,13H2,1-3H3,(H,25,29)(H,24,26,28)/t16-,18-/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-(5-methyl-2-pyridinyl)piperidine-3-carboxamide?
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 93053602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).