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

C23H19ClN2O3S — CID 1254592

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIInChI=1S/C23H19ClN2O3S/c1-14-3-4-15(23-26-20-12-17(28-2)7-10-21(20)29-23)11-19(14)25-22(27)13-30-18-8-5-16(24)6-9-18/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyCBZFCRQSSDSXHZ-UHFFFAOYSA-N
MW438.94 g/mol
LogP6.20
Rot. Bonds6

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

2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide (PubChem CID 1254592) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
PubChem CID1254592
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIInChI=1S/C23H19ClN2O3S/c1-14-3-4-15(23-26-20-12-17(28-2)7-10-21(20)29-23)11-19(14)25-22(27)13-30-18-8-5-16(24)6-9-18/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyCBZFCRQSSDSXHZ-UHFFFAOYSA-N
XLogP6.20
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-thienyl)acetamide
CID 839576
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-thienyl)acetamide
CID 1026560
2-[(4-chlorophenyl)thio]-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2213626
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2242150
2-[(4-chlorophenyl)sulfanyl]-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3493106
2-(4-chlorophenoxy)-2-methyl-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 3623974
2-[(4-chlorophenyl)sulfanyl]-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3964377
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide
CID 16015800
N-(3-Chloro-4-methoxyphenyl)-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-YL)benzamide
CID 16022295
N-(5-Chloro-2-methylphenyl)-4-{5-methyl-4-[(phenylsulfanyl)methyl]-1,3-oxazol-2-YL}benzamide
CID 16022333
2-(4-chlorophenyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 3314358
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 7325897

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide (CID 1254592) is 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide is COc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
The InChIKey is CBZFCRQSSDSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-14-3-4-15(23-26-20-12-17(28-2)7-10-21(20)29-23)11-19(14)25-22(27)13-30-18-8-5-16(24)6-9-18/h3-12H,13H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide has a molecular weight of 438.94 g/mol, XLogP of 6.20, 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-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide is sourced from PubChem (CID 1254592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).