(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C21H21ClN4O3 — CID 38171330

IUPAC(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2ccccc2Cl)no1
InChIInChI=1S/C21H21ClN4O3/c1-14-12-18(25-29-14)24-21(28)20(15-8-4-3-5-9-15)26(2)13-19(27)23-17-11-7-6-10-16(17)22/h3-12,20H,13H2,1-2H3,(H,23,27)(H,24,25,28)/t20-/m0/s1
InChIKeyOKXBSJJPPKCVLE-FQEVSTJZSA-N
MW412.88 g/mol
LogP3.89
Rot. Bonds7

About (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 38171330) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
PubChem CID38171330
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCc1cc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2ccccc2Cl)no1
InChIInChI=1S/C21H21ClN4O3/c1-14-12-18(25-29-14)24-21(28)20(15-8-4-3-5-9-15)26(2)13-19(27)23-17-11-7-6-10-16(17)22/h3-12,20H,13H2,1-2H3,(H,23,27)(H,24,25,28)/t20-/m0/s1
InChIKeyOKXBSJJPPKCVLE-FQEVSTJZSA-N
XLogP3.89
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide 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

2-[(2-amino-2-oxoethyl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 56814559
2-[4-hydroxybutyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 166219948
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51282265
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 46662497
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46561779
(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 27220919
(2R)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34714704
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
N-(2-chlorophenyl)-2,2-dimethyl-N'-(5-methyl-1,2-oxazol-3-yl)propanediamide
CID 108968909
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-phenylacetamide
CID 40898420
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]-2-phenylacetamide
CID 16576213
2-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-N-phenylacetamide
CID 51282195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 38171330) is (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is Cc1cc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2ccccc2Cl)no1.
What is the InChIKey of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The InChIKey is OKXBSJJPPKCVLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-12-18(25-29-14)24-21(28)20(15-8-4-3-5-9-15)26(2)13-19(27)23-17-11-7-6-10-16(17)22/h3-12,20H,13H2,1-2H3,(H,23,27)(H,24,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 412.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 38171330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).