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

C22H17ClN2O2S — CID 1259117

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H17ClN2O2S/c23-17-9-11-18(12-10-17)28-14-21(26)24-13-15-5-7-16(8-6-15)22-25-19-3-1-2-4-20(19)27-22/h1-12H,13-14H2,(H,24,26)
InChIKeyWRQMZVWRATWLIH-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.56
Rot. Bonds6

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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 1259117) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID1259117
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H17ClN2O2S/c23-17-9-11-18(12-10-17)28-14-21(26)24-13-15-5-7-16(8-6-15)22-25-19-3-1-2-4-20(19)27-22/h1-12H,13-14H2,(H,24,26)
InChIKeyWRQMZVWRATWLIH-UHFFFAOYSA-N
XLogP5.56
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
CID 22777679
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17116907
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 2994943
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7907035
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23101518
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17110627
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenyl)acetamide
CID 18225429
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23100939
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 1259117) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is WRQMZVWRATWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c23-17-9-11-18(12-10-17)28-14-21(26)24-13-15-5-7-16(8-6-15)22-25-19-3-1-2-4-20(19)27-22/h1-12H,13-14H2,(H,24,26).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 408.91 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 1259117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).