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

C22H25N3O5S2 — CID 93053228

IUPAC(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c1
InChIInChI=1S/C22H25N3O5S2/c1-14-9-18-19(30-13-21(26)24-18)11-20(14)32(28,29)25-8-4-5-15(12-25)22(27)23-16-6-3-7-17(10-16)31-2/h3,6-7,9-11,15H,4-5,8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t15-/m1/s1
InChIKeyLVADRGJTBLWICW-OAHLLOKOSA-N
MW475.59 g/mol
LogP3.09
Rot. Bonds5

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

(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 93053228) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID93053228
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c1
InChIInChI=1S/C22H25N3O5S2/c1-14-9-18-19(30-13-21(26)24-18)11-20(14)32(28,29)25-8-4-5-15(12-25)22(27)23-16-6-3-7-17(10-16)31-2/h3,6-7,9-11,15H,4-5,8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t15-/m1/s1
InChIKeyLVADRGJTBLWICW-OAHLLOKOSA-N
XLogP3.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 93053346
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053260
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 93053196
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053279
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (CID 93053228) is (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is CSc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)c1.
What is the InChIKey of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is LVADRGJTBLWICW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-14-9-18-19(30-13-21(26)24-18)11-20(14)32(28,29)25-8-4-5-15(12-25)22(27)23-16-6-3-7-17(10-16)31-2/h3,6-7,9-11,15H,4-5,8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t15-/m1/s1.
What are the key properties of (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 93053228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).