3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C19H18N4O3S — CID 2686063

IUPAC3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-c2nnc(SCCCn3c(=O)[nH]c4ccccc43)o2)cc1
InChIInChI=1S/C19H18N4O3S/c1-25-14-9-7-13(8-10-14)17-21-22-19(26-17)27-12-4-11-23-16-6-3-2-5-15(16)20-18(23)24/h2-3,5-10H,4,11-12H2,1H3,(H,20,24)
InChIKeyJWJVPGJQFWFMQO-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.57
Rot. Bonds7

About 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 2686063) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID2686063
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-c2nnc(SCCCn3c(=O)[nH]c4ccccc43)o2)cc1
InChIInChI=1S/C19H18N4O3S/c1-25-14-9-7-13(8-10-14)17-21-22-19(26-17)27-12-4-11-23-16-6-3-2-5-15(16)20-18(23)24/h2-3,5-10H,4,11-12H2,1H3,(H,20,24)
InChIKeyJWJVPGJQFWFMQO-UHFFFAOYSA-N
XLogP3.57
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 135556617
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
CID 16505838
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 172640669
3-[3-(4-acetyl-2-methoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 166232451
3-[3-(3-aminopyrazin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 106678742
3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9116573
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2456813
3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 16541162

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 2686063) is 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is COc1ccc(-c2nnc(SCCCn3c(=O)[nH]c4ccccc43)o2)cc1.
What is the InChIKey of 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is JWJVPGJQFWFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-25-14-9-7-13(8-10-14)17-21-22-19(26-17)27-12-4-11-23-16-6-3-2-5-15(16)20-18(23)24/h2-3,5-10H,4,11-12H2,1H3,(H,20,24).
What are the key properties of 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 382.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2686063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).