3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one

C18H16N6O3S — CID 166208775

IUPAC3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N6O3S/c25-17-19-13-4-1-2-5-14(13)23(17)8-3-9-28-18-20-21-22-24(18)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,19,25)
InChIKeyQFVCRRFKDZCKSX-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.22
Rot. Bonds6

About 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 166208775) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID166208775
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N6O3S/c25-17-19-13-4-1-2-5-14(13)23(17)8-3-9-28-18-20-21-22-24(18)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,19,25)
InChIKeyQFVCRRFKDZCKSX-UHFFFAOYSA-N
XLogP2.22
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylpropyl]piperidine
CID 166217389
1-(1,3-benzodioxol-5-yl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 5063177
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110400819
3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one
CID 166331361
3-[3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9113738
3-[3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686070
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 166208775) is 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nnnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is QFVCRRFKDZCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c25-17-19-13-4-1-2-5-14(13)23(17)8-3-9-28-18-20-21-22-24(18)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,19,25).
What are the key properties of 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 396.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 166208775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).