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

C21H21N5O2S — CID 50811738

IUPAC3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1C
InChIInChI=1S/C21H21N5O2S/c1-13-7-8-15(11-14(13)2)22-19(27)9-10-20-25-18(26-28-20)12-29-21-23-16-5-3-4-6-17(16)24-21/h3-8,11H,9-10,12H2,1-2H3,(H,22,27)(H,23,24)
InChIKeySMVCABRECHKTTD-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.43
Rot. Bonds7

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

3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide (PubChem CID 50811738) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide
PubChem CID50811738
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1C
InChIInChI=1S/C21H21N5O2S/c1-13-7-8-15(11-14(13)2)22-19(27)9-10-20-25-18(26-28-20)12-29-21-23-16-5-3-4-6-17(16)24-21/h3-8,11H,9-10,12H2,1-2H3,(H,22,27)(H,23,24)
InChIKeySMVCABRECHKTTD-UHFFFAOYSA-N
XLogP4.43
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.43
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-(4-methylphenyl)propanamide
CID 71296603
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-(4-bromo-3-methylphenyl)propanamide
CID 50810405
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
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)propanamide
CID 50809893
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 97238031
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 30238564
N-(1H-benzimidazol-2-yl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60547152
2-(1H-benzimidazol-2-ylsulfonyl)-N-(3,4-dimethylphenyl)acetamide
CID 23771917
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366786
N-(3-chloro-4-methylphenyl)-3-[3-(2-oxo-1H-quinolin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 135970455

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide?
The IUPAC name of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide (CID 50811738) is 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nc(CSc3nc4ccccc4[nH]3)no2)cc1C.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is SMVCABRECHKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-7-8-15(11-14(13)2)22-19(27)9-10-20-25-18(26-28-20)12-29-21-23-16-5-3-4-6-17(16)24-21/h3-8,11H,9-10,12H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of 3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide?
3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 407.50 g/mol, XLogP of 4.43, 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-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 50811738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).