3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H31N7OS — CID 51360387

IUPAC3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(CCSC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H31N7OS/c1-3-4-12-27-20(23-24-25-27)19(11-15-30-2)26-13-9-16(10-14-26)28-18-8-6-5-7-17(18)22-21(28)29/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,29)
InChIKeyGFBCNOSXCBJKJM-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.25
Rot. Bonds9

About 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360387) has the molecular formula C21H31N7OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360387
Molecular FormulaC21H31N7OS
Molecular Weight429.59 g/mol
Exact Mass429.23
IUPAC Name3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(CCSC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H31N7OS/c1-3-4-12-27-20(23-24-25-27)19(11-15-30-2)26-13-9-16(10-14-26)28-18-8-6-5-7-17(18)22-21(28)29/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,29)
InChIKeyGFBCNOSXCBJKJM-UHFFFAOYSA-N
XLogP3.25
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360387) is 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCn1nnnc1C(CCSC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GFBCNOSXCBJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7OS/c1-3-4-12-27-20(23-24-25-27)19(11-15-30-2)26-13-9-16(10-14-26)28-18-8-6-5-7-17(18)22-21(28)29/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,22,29).
What are the key properties of 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 429.59 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).