2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide

C18H17ClN2O2S — CID 42940906

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C18H17ClN2O2S/c1-10-8-11(2)16(13(19)9-10)21-17(22)12(3)24-18-20-14-6-4-5-7-15(14)23-18/h4-9,12H,1-3H3,(H,21,22)
InChIKeyJSEHZRRMGAFBBW-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.22
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide (PubChem CID 42940906) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide
PubChem CID42940906
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C18H17ClN2O2S/c1-10-8-11(2)16(13(19)9-10)21-17(22)12(3)24-18-20-14-6-4-5-7-15(14)23-18/h4-9,12H,1-3H3,(H,21,22)
InChIKeyJSEHZRRMGAFBBW-UHFFFAOYSA-N
XLogP5.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756516
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 7464873
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide (CID 42940906) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccccc3o2)c(Cl)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide?
The InChIKey is JSEHZRRMGAFBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-10-8-11(2)16(13(19)9-10)21-17(22)12(3)24-18-20-14-6-4-5-7-15(14)23-18/h4-9,12H,1-3H3,(H,21,22).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide has a molecular weight of 360.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide is sourced from PubChem (CID 42940906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).