N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide

C20H21ClN2O4 — CID 164622752

IUPACN-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide
SMILESCCC[C@@H](NC(=O)c1cccc2[nH]c(=O)oc12)[C@@H](O)c1cccc(Cl)c1C
InChIInChI=1S/C20H21ClN2O4/c1-3-6-15(17(24)12-7-4-9-14(21)11(12)2)22-19(25)13-8-5-10-16-18(13)27-20(26)23-16/h4-5,7-10,15,17,24H,3,6H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+/m1/s1
InChIKeyYRTLSFONOIGMSD-WBVHZDCISA-N
MW388.85 g/mol
LogP3.72
Rot. Bonds6

About N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide

N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide (PubChem CID 164622752) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide
PubChem CID164622752
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide
SMILESCCC[C@@H](NC(=O)c1cccc2[nH]c(=O)oc12)[C@@H](O)c1cccc(Cl)c1C
InChIInChI=1S/C20H21ClN2O4/c1-3-6-15(17(24)12-7-4-9-14(21)11(12)2)22-19(25)13-8-5-10-16-18(13)27-20(26)23-16/h4-5,7-10,15,17,24H,3,6H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+/m1/s1
InChIKeyYRTLSFONOIGMSD-WBVHZDCISA-N
XLogP3.72
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R)-1-(3-fluoro-2-methylphenyl)-1-hydroxypentan-2-yl]carbamic acid
CID 166721573
N-(1-aminopentan-2-yl)-3-chloro-2-methylbenzamide
CID 107098204
3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid
CID 83889831
7-methyl-3H-1,3-benzoxazol-2-one;propane
CID 142969733
3-chloro-N-[1-(2-fluorophenyl)-1-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 154863739
N-[3-[[2-(1-methylcyclopropyl)acetyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide
CID 167827445
N-[1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide
CID 167812531
8-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100794915
8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
CID 100794917
7-chloro-3-methyl-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 16546211
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
6-[(3-chloro-2-methylphenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 107096405

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide (CID 164622752) is N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide is CCC[C@@H](NC(=O)c1cccc2[nH]c(=O)oc12)[C@@H](O)c1cccc(Cl)c1C.
What is the InChIKey of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
The InChIKey is YRTLSFONOIGMSD-WBVHZDCISA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-3-6-15(17(24)12-7-4-9-14(21)11(12)2)22-19(25)13-8-5-10-16-18(13)27-20(26)23-16/h4-5,7-10,15,17,24H,3,6H2,1-2H3,(H,22,25)(H,23,26)/t15-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide?
N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide has a molecular weight of 388.85 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-3H-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 164622752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).