2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole

C22H27N3S — CID 12045498

IUPAC2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole
SMILESc1ccc(CC2CCN(CCCSc3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H27N3S/c1-2-7-18(8-3-1)17-19-11-14-25(15-12-19)13-6-16-26-22-23-20-9-4-5-10-21(20)24-22/h1-5,7-10,19H,6,11-17H2,(H,23,24)
InChIKeyWWSLKCMTKLTICP-UHFFFAOYSA-N
MW365.55 g/mol
LogP5.00
Rot. Bonds7

About 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole

2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole (PubChem CID 12045498) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole
PubChem CID12045498
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole
SMILESc1ccc(CC2CCN(CCCSc3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C22H27N3S/c1-2-7-18(8-3-1)17-19-11-14-25(15-12-19)13-6-16-26-22-23-20-9-4-5-10-21(20)24-22/h1-5,7-10,19H,6,11-17H2,(H,23,24)
InChIKeyWWSLKCMTKLTICP-UHFFFAOYSA-N
XLogP5.00
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole (CID 12045498) is 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole is c1ccc(CC2CCN(CCCSc3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole?
The InChIKey is WWSLKCMTKLTICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S/c1-2-7-18(8-3-1)17-19-11-14-25(15-12-19)13-6-16-26-22-23-20-9-4-5-10-21(20)24-22/h1-5,7-10,19H,6,11-17H2,(H,23,24).
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole?
2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole has a molecular weight of 365.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 12045498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).