N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide

C22H17ClN2O2S — CID 16729603

IUPACN-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C22H17ClN2O2S/c23-16-8-6-15(7-9-16)12-22-25-19-13-17(10-11-20(19)27-22)24-21(26)14-28-18-4-2-1-3-5-18/h1-11,13H,12,14H2,(H,24,26)
InChIKeyPOKYBGHJWBOZEC-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.80
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide

N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide (PubChem CID 16729603) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide
PubChem CID16729603
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC NameN-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C22H17ClN2O2S/c23-16-8-6-15(7-9-16)12-22-25-19-13-17(10-11-20(19)27-22)24-21(26)14-28-18-4-2-1-3-5-18/h1-11,13H,12,14H2,(H,24,26)
InChIKeyPOKYBGHJWBOZEC-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
2-(4-bromophenyl)-N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]acetamide
CID 3013304
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-(4-fluorophenyl)acetamide
CID 3013305
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
CID 54857895
2-(4-chlorophenyl)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858538
N-(2-benzyl-1,3-benzoxazol-5-yl)pentanamide
CID 17163174
N-(2-benzyl-1,3-benzoxazol-5-yl)-2,2,2-trifluoroacetamide
CID 17163179
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17163239
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-(2-benzyl-1,3-benzoxazol-5-yl)-5-(2-chlorophenyl)furan-2-carboxamide
CID 17163223
N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 22775721
2-(4-bromophenoxy)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858696

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide (CID 16729603) is N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide?
The InChIKey is POKYBGHJWBOZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c23-16-8-6-15(7-9-16)12-22-25-19-13-17(10-11-20(19)27-22)24-21(26)14-28-18-4-2-1-3-5-18/h1-11,13H,12,14H2,(H,24,26).
What are the key properties of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide?
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide has a molecular weight of 408.91 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 16729603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).