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

C22H31N3O5S — CID 50764787

IUPACN-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCC4)C3)c(C)cc2NC1=O
InChIInChI=1S/C22H31N3O5S/c1-3-18-22(27)24-17-11-14(2)20(12-19(17)30-18)31(28,29)25-10-6-7-15(13-25)21(26)23-16-8-4-5-9-16/h11-12,15-16,18H,3-10,13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLMIYEPVMDHMWTK-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.56
Rot. Bonds5

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

N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 50764787) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID50764787
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCC4)C3)c(C)cc2NC1=O
InChIInChI=1S/C22H31N3O5S/c1-3-18-22(27)24-17-11-14(2)20(12-19(17)30-18)31(28,29)25-10-6-7-15(13-25)21(26)23-16-8-4-5-9-16/h11-12,15-16,18H,3-10,13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyLMIYEPVMDHMWTK-UHFFFAOYSA-N
XLogP2.56
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 50764778
(2S)-2-ethyl-7-[(3R)-3-[(2S)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 93053634
(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
(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-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 93053602
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
(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
(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-phenylethyl)piperidine-3-carboxamide
CID 93055427

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 50764787) is N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is CCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCC4)C3)c(C)cc2NC1=O.
What is the InChIKey of N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is LMIYEPVMDHMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-3-18-22(27)24-17-11-14(2)20(12-19(17)30-18)31(28,29)25-10-6-7-15(13-25)21(26)23-16-8-4-5-9-16/h11-12,15-16,18H,3-10,13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 50764787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).