2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide

C23H19ClN2O2S — CID 17362953

IUPAC2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15(29-14-16-6-3-2-4-7-16)22(27)25-19-9-5-8-17(12-19)23-26-20-13-18(24)10-11-21(20)28-23/h2-13,15H,14H2,1H3,(H,25,27)
InChIKeyRCEDJTSAZZPDLX-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.41
Rot. Bonds6

About 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide

2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide (PubChem CID 17362953) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide
PubChem CID17362953
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C23H19ClN2O2S/c1-15(29-14-16-6-3-2-4-7-16)22(27)25-19-9-5-8-17(12-19)23-26-20-13-18(24)10-11-21(20)28-23/h2-13,15H,14H2,1H3,(H,25,27)
InChIKeyRCEDJTSAZZPDLX-UHFFFAOYSA-N
XLogP6.41
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17100843
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17296967
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 27235892
2,4-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2269192
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]formamide
CID 168652707
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3,4-dimethylbenzamide
CID 1116351
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-3-phenylpropanamide
CID 46264529
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
2-benzylsulfanyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 17297277
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 881883

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide (CID 17362953) is 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide is CC(SCc1ccccc1)C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide?
The InChIKey is RCEDJTSAZZPDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-15(29-14-16-6-3-2-4-7-16)22(27)25-19-9-5-8-17(12-19)23-26-20-13-18(24)10-11-21(20)28-23/h2-13,15H,14H2,1H3,(H,25,27).
What are the key properties of 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide?
2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide has a molecular weight of 422.94 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 17362953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).