1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide

C21H30N4O2S — CID 43032851

IUPAC1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide
SMILESCCCCCCn1c(SCC(=O)N2CCCCC2C(N)=O)nc2ccccc21
InChIInChI=1S/C21H30N4O2S/c1-2-3-4-8-14-25-17-11-6-5-10-16(17)23-21(25)28-15-19(26)24-13-9-7-12-18(24)20(22)27/h5-6,10-11,18H,2-4,7-9,12-15H2,1H3,(H2,22,27)
InChIKeyHVLFZVBJQNAVLD-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.58
Rot. Bonds9

About 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide

1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide (PubChem CID 43032851) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide
PubChem CID43032851
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide
SMILESCCCCCCn1c(SCC(=O)N2CCCCC2C(N)=O)nc2ccccc21
InChIInChI=1S/C21H30N4O2S/c1-2-3-4-8-14-25-17-11-6-5-10-16(17)23-21(25)28-15-19(26)24-13-9-7-12-18(24)20(22)27/h5-6,10-11,18H,2-4,7-9,12-15H2,1H3,(H2,22,27)
InChIKeyHVLFZVBJQNAVLD-UHFFFAOYSA-N
XLogP3.58
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
The IUPAC name of 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide (CID 43032851) is 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide is CCCCCCn1c(SCC(=O)N2CCCCC2C(N)=O)nc2ccccc21.
What is the InChIKey of 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
The InChIKey is HVLFZVBJQNAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-2-3-4-8-14-25-17-11-6-5-10-16(17)23-21(25)28-15-19(26)24-13-9-7-12-18(24)20(22)27/h5-6,10-11,18H,2-4,7-9,12-15H2,1H3,(H2,22,27).
What are the key properties of 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide?
1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxamide is sourced from PubChem (CID 43032851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).