3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide

C17H22N4O2S — CID 99591289

IUPAC3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCC(=O)N1CCC(CCC(=O)Nc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIInChI=1S/C17H22N4O2S/c1-11(22)21-8-6-12(7-9-21)2-5-16(23)18-13-3-4-14-15(10-13)20-17(24)19-14/h3-4,10,12H,2,5-9H2,1H3,(H,18,23)(H2,19,20,24)
InChIKeyAINVBJJRVQOCDL-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.20
Rot. Bonds4

About 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide

3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 99591289) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID99591289
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCC(=O)N1CCC(CCC(=O)Nc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIInChI=1S/C17H22N4O2S/c1-11(22)21-8-6-12(7-9-21)2-5-16(23)18-13-3-4-14-15(10-13)20-17(24)19-14/h3-4,10,12H,2,5-9H2,1H3,(H,18,23)(H2,19,20,24)
InChIKeyAINVBJJRVQOCDL-UHFFFAOYSA-N
XLogP3.20
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide
CID 99591819
3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
CID 25453412
3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
CID 26325271
N-(3-chloro-4-fluorophenyl)-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]propanamide
CID 25451687
N-(4-acetylphenyl)-3-cyclopentylpropanamide
CID 835633
2-[hydroxy(propyl)amino]-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 58761529
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764
3-(1-benzoylpiperidin-4-yl)-N-(4-fluorophenyl)propanamide
CID 91913390
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110863362
3-[1-(2-acetylbenzoyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42195060
5-(3-cyclohexylpropanoylamino)-2-methylbenzoyl chloride
CID 10781094
3-cyclohexyl-N-(4-sulfanylphenyl)propanamide
CID 27125888

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 99591289) is 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide is CC(=O)N1CCC(CCC(=O)Nc2ccc3[nH]c(=S)[nH]c3c2)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is AINVBJJRVQOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(22)21-8-6-12(7-9-21)2-5-16(23)18-13-3-4-14-15(10-13)20-17(24)19-14/h3-4,10,12H,2,5-9H2,1H3,(H,18,23)(H2,19,20,24).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide?
3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 346.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 99591289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).