2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide

C22H17ClN2O3S — CID 2213626

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCOc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIInChI=1S/C22H17ClN2O3S/c1-27-17-7-10-20-19(12-17)25-22(28-20)14-3-2-4-16(11-14)24-21(26)13-29-18-8-5-15(23)6-9-18/h2-12H,13H2,1H3,(H,24,26)
InChIKeyHAPYCPBOHKGGGQ-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.89
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 2213626) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID2213626
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCOc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIInChI=1S/C22H17ClN2O3S/c1-27-17-7-10-20-19(12-17)25-22(28-20)14-3-2-4-16(11-14)24-21(26)13-29-18-8-5-15(23)6-9-18/h2-12H,13H2,1H3,(H,24,26)
InChIKeyHAPYCPBOHKGGGQ-UHFFFAOYSA-N
XLogP5.89
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 2213626) is 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide is COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is HAPYCPBOHKGGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-27-17-7-10-20-19(12-17)25-22(28-20)14-3-2-4-16(11-14)24-21(26)13-29-18-8-5-15(23)6-9-18/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 2213626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).