3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide

C18H16Cl2N2O3 — CID 9181609

IUPAC3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O3/c1-11(12-3-2-4-13(19)9-12)21-17(23)7-8-22-15-6-5-14(20)10-16(15)25-18(22)24/h2-6,9-11H,7-8H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyOMDIYIBTLDMLNE-NSHDSACASA-N
MW379.24 g/mol
LogP4.17
Rot. Bonds5

About 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide (PubChem CID 9181609) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
PubChem CID9181609
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N2O3/c1-11(12-3-2-4-13(19)9-12)21-17(23)7-8-22-15-6-5-14(20)10-16(15)25-18(22)24/h2-6,9-11H,7-8H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyOMDIYIBTLDMLNE-NSHDSACASA-N
XLogP4.17
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396885
[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium
CID 8938389
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 17413824
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
N-[1-(3-chlorophenyl)ethyl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 134031322
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401502
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51323878
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8986893
1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea
CID 9150561

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide?
The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide (CID 9181609) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide is C[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1cccc(Cl)c1.
What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide?
The InChIKey is OMDIYIBTLDMLNE-NSHDSACASA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-11(12-3-2-4-13(19)9-12)21-17(23)7-8-22-15-6-5-14(20)10-16(15)25-18(22)24/h2-6,9-11H,7-8H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide?
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide has a molecular weight of 379.24 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide is sourced from PubChem (CID 9181609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).