4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide

C22H16ClN3O2S — CID 46675739

IUPAC4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C22H16ClN3O2S/c23-18-6-4-5-17(13-18)21-25-26-22(28-21)29-14-15-9-11-16(12-10-15)20(27)24-19-7-2-1-3-8-19/h1-13H,14H2,(H,24,27)
InChIKeyFNVYGYINHMLMKA-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.93
Rot. Bonds6

About 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide

4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 46675739) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID46675739
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C22H16ClN3O2S/c23-18-6-4-5-17(13-18)21-25-26-22(28-21)29-14-15-9-11-16(12-10-15)20(27)24-19-7-2-1-3-8-19/h1-13H,14H2,(H,24,27)
InChIKeyFNVYGYINHMLMKA-UHFFFAOYSA-N
XLogP5.93
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005231
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7534146
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7661181
N-(4-chlorophenyl)-3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4211464
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
N-benzyl-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139618
3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 8644321
N-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 3097669
4-(benzylsulfanylmethyl)-N-(3-chlorophenyl)benzamide
CID 2271018
3-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 8708326
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3619493

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide (CID 46675739) is 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is FNVYGYINHMLMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c23-18-6-4-5-17(13-18)21-25-26-22(28-21)29-14-15-9-11-16(12-10-15)20(27)24-19-7-2-1-3-8-19/h1-13H,14H2,(H,24,27).
What are the key properties of 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 421.91 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 46675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).