1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid

C20H27N3O3S — CID 4692366

IUPAC1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCCCCCn1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C20H27N3O3S/c1-2-3-6-11-23-17-8-5-4-7-16(17)21-20(23)27-14-18(24)22-12-9-15(10-13-22)19(25)26/h4-5,7-8,15H,2-3,6,9-14H2,1H3,(H,25,26)
InChIKeyMHTLJGSLNHDOIW-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.64
Rot. Bonds8

About 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 4692366) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID4692366
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCCCCCn1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C20H27N3O3S/c1-2-3-6-11-23-17-8-5-4-7-16(17)21-20(23)27-14-18(24)22-12-9-15(10-13-22)19(25)26/h4-5,7-8,15H,2-3,6,9-14H2,1H3,(H,25,26)
InChIKeyMHTLJGSLNHDOIW-UHFFFAOYSA-N
XLogP3.64
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.64
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-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 4692366) is 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid is CCCCCn1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc21.
What is the InChIKey of 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is MHTLJGSLNHDOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-2-3-6-11-23-17-8-5-4-7-16(17)21-20(23)27-14-18(24)22-12-9-15(10-13-22)19(25)26/h4-5,7-8,15H,2-3,6,9-14H2,1H3,(H,25,26).
What are the key properties of 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 389.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4692366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).