N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C20H17ClN4O3 — CID 25338126

IUPACN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3/c1-25-9-8-22-19(25)18(12-2-5-14(21)6-3-12)24-20(27)13-4-7-16-15(10-13)23-17(26)11-28-16/h2-10,18H,11H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyHAGHMHOBQSGBCS-SFHVURJKSA-N
MW396.83 g/mol
LogP2.92
Rot. Bonds4

About N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 25338126) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID25338126
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O3/c1-25-9-8-22-19(25)18(12-2-5-14(21)6-3-12)24-20(27)13-4-7-16-15(10-13)23-17(26)11-28-16/h2-10,18H,11H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyHAGHMHOBQSGBCS-SFHVURJKSA-N
XLogP2.92
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-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

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17445442
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 27034422
3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 134021250
6-(1-methylimidazole-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 82482866
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 25325592
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27034480
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997
N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 171682700
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-ethoxy-4-propoxybenzamide
CID 27034768
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(2-methylpropoxy)benzamide
CID 25325512

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 25338126) is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is Cn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is HAGHMHOBQSGBCS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-25-9-8-22-19(25)18(12-2-5-14(21)6-3-12)24-20(27)13-4-7-16-15(10-13)23-17(26)11-28-16/h2-10,18H,11H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 25338126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).