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

C20H18ClN3O3S — CID 9471874

IUPAC3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
SMILESN#Cc1ccccc1CSCCNC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C20H18ClN3O3S/c21-16-5-6-17-18(11-16)27-20(26)24(17)9-7-19(25)23-8-10-28-13-15-4-2-1-3-14(15)12-22/h1-6,11H,7-10,13H2,(H,23,25)
InChIKeyYRQDOVCLFYFAEJ-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.56
Rot. Bonds8

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

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 9471874) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
PubChem CID9471874
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
SMILESN#Cc1ccccc1CSCCNC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C20H18ClN3O3S/c21-16-5-6-17-18(11-16)27-20(26)24(17)9-7-19(25)23-8-10-28-13-15-4-2-1-3-14(15)12-22/h1-6,11H,7-10,13H2,(H,23,25)
InChIKeyYRQDOVCLFYFAEJ-UHFFFAOYSA-N
XLogP3.56
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 9154506
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9425254
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 46451070
N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18195767
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide (CID 9471874) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide is N#Cc1ccccc1CSCCNC(=O)CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is YRQDOVCLFYFAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-16-5-6-17-18(11-16)27-20(26)24(17)9-7-19(25)23-8-10-28-13-15-4-2-1-3-14(15)12-22/h1-6,11H,7-10,13H2,(H,23,25).
What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide?
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 415.90 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 9471874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).