[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate

C19H26N2O2S — CID 91398055

IUPAC[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
SMILESCCC(=O)OSc1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIInChI=1S/C19H26N2O2S/c1-5-18(22)23-24-14-8-9-16-15(10-14)20-17(11-19(2,3)4)21(16)12-13-6-7-13/h8-10,13H,5-7,11-12H2,1-4H3
InChIKeyVCQNXKIUTWHRNG-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.00
Rot. Bonds6

About [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate

[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate (PubChem CID 91398055) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
PubChem CID91398055
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
SMILESCCC(=O)OSc1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIInChI=1S/C19H26N2O2S/c1-5-18(22)23-24-14-8-9-16-15(10-14)20-17(11-19(2,3)4)21(16)12-13-6-7-13/h8-10,13H,5-7,11-12H2,1-4H3
InChIKeyVCQNXKIUTWHRNG-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
1-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylcyclopropane-1-carboxamide
CID 143535020
CID 163626927
CID 163626927
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 59192473
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
2-ethyl-1-[(4-ethylcyclohexyl)methyl]benzimidazol-5-amine
CID 63498106
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate?
The IUPAC name of [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate (CID 91398055) is [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate.
What is the SMILES notation for [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate?
The canonical SMILES for [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate is CCC(=O)OSc1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1.
What is the InChIKey of [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate?
The InChIKey is VCQNXKIUTWHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-5-18(22)23-24-14-8-9-16-15(10-14)20-17(11-19(2,3)4)21(16)12-13-6-7-13/h8-10,13H,5-7,11-12H2,1-4H3.
What are the key properties of [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate?
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate has a molecular weight of 346.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate is sourced from PubChem (CID 91398055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).