2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C22H17ClN2O2S — CID 3964377

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)oc2c1
InChIInChI=1S/C22H17ClN2O2S/c1-14-5-10-19-20(11-14)27-22(25-19)15-3-2-4-17(12-15)24-21(26)13-28-18-8-6-16(23)7-9-18/h2-12H,13H2,1H3,(H,24,26)
InChIKeyKNAXRNKLSMOCBV-UHFFFAOYSA-N
MW408.91 g/mol
LogP6.19
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 3964377) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID3964377
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)oc2c1
InChIInChI=1S/C22H17ClN2O2S/c1-14-5-10-19-20(11-14)27-22(25-19)15-3-2-4-17(12-15)24-21(26)13-28-18-8-6-16(23)7-9-18/h2-12H,13H2,1H3,(H,24,26)
InChIKeyKNAXRNKLSMOCBV-UHFFFAOYSA-N
XLogP6.19
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 721026
3-(5-Chloro-2-benzoxazolyl)benzenamine
CID 721056
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 774880
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1334105
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 1254592
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 1341154
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 2972254
(3-Benzooxazol-2-yl-4-chloro-phenyl)-carbamic acid methyl ester
CID 9901027
[4-Chloro-3-(5-methyl-benzooxazol-2-yl)-phenyl]-carbamic acid methyl ester
CID 10267851
N-[2-(4-Fluorophenyl)-1,3-benzoxazol-5-YL]-2-[(4-methylphenyl)sulfanyl]acetamide
CID 16015862
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911458

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 3964377) is 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)oc2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is KNAXRNKLSMOCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-14-5-10-19-20(11-14)27-22(25-19)15-3-2-4-17(12-15)24-21(26)13-28-18-8-6-16(23)7-9-18/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 3964377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).