3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide

C20H19N5O2S — CID 71296603

IUPAC3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1
InChIInChI=1S/C20H19N5O2S/c1-13-6-8-14(9-7-13)21-18(26)10-11-19-24-17(25-27-19)12-28-20-22-15-4-2-3-5-16(15)23-20/h2-9H,10-12H2,1H3,(H,21,26)(H,22,23)
InChIKeyVDUSNGPCQSRLGS-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.12
Rot. Bonds7

About 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide

3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide (PubChem CID 71296603) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
PubChem CID71296603
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1
InChIInChI=1S/C20H19N5O2S/c1-13-6-8-14(9-7-13)21-18(26)10-11-19-24-17(25-27-19)12-28-20-22-15-4-2-3-5-16(15)23-20/h2-9H,10-12H2,1H3,(H,21,26)(H,22,23)
InChIKeyVDUSNGPCQSRLGS-UHFFFAOYSA-N
XLogP4.12
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide
CID 50811738
3-[3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethylphenyl)propanamide
CID 50811981
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 30469751
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 97238031
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366786
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
CID 50810405
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 25341486
N-(4-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide (CID 71296603) is 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide?
The InChIKey is VDUSNGPCQSRLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-6-8-14(9-7-13)21-18(26)10-11-19-24-17(25-27-19)12-28-20-22-15-4-2-3-5-16(15)23-20/h2-9H,10-12H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide?
3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 393.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 71296603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).