2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C24H20ClN3O2S — CID 19060707

IUPAC2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1Cl
InChIInChI=1S/C24H20ClN3O2S/c1-16-12-13-19(14-20(16)25)26-21(29)15-31-24-28-27-23(30-24)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,26,29)
InChIKeyPBYNRYUHPAVOTM-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.94
Rot. Bonds7

About 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 19060707) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID19060707
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1Cl
InChIInChI=1S/C24H20ClN3O2S/c1-16-12-13-19(14-20(16)25)26-21(29)15-31-24-28-27-23(30-24)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,26,29)
InChIKeyPBYNRYUHPAVOTM-UHFFFAOYSA-N
XLogP5.94
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952827
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
methyl 2-chloro-5-[[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 5023494
N-(3-chloro-4-fluorophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4027628
[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663202
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 126011011
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3895754
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 102630188
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 19060707) is 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(C(c3ccccc3)c3ccccc3)o2)cc1Cl.
What is the InChIKey of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is PBYNRYUHPAVOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-16-12-13-19(14-20(16)25)26-21(29)15-31-24-28-27-23(30-24)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,26,29).
What are the key properties of 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 449.96 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 19060707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).