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

C22H31N7OS — CID 51360375

IUPAC3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSCCC(c1nnnn1C1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H31N7OS/c1-31-15-12-20(21-24-25-26-29(21)17-6-2-3-7-17)27-13-10-16(11-14-27)28-19-9-5-4-8-18(19)23-22(28)30/h4-5,8-9,16-17,20H,2-3,6-7,10-15H2,1H3,(H,23,30)
InChIKeyYTAAPLITHGMSQF-UHFFFAOYSA-N
MW441.61 g/mol
LogP3.56
Rot. Bonds7

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

3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360375) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360375
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC Name3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSCCC(c1nnnn1C1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H31N7OS/c1-31-15-12-20(21-24-25-26-29(21)17-6-2-3-7-17)27-13-10-16(11-14-27)28-19-9-5-4-8-18(19)23-22(28)30/h4-5,8-9,16-17,20H,2-3,6-7,10-15H2,1H3,(H,23,30)
InChIKeyYTAAPLITHGMSQF-UHFFFAOYSA-N
XLogP3.56
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360375) is 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CSCCC(c1nnnn1C1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is YTAAPLITHGMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c1-31-15-12-20(21-24-25-26-29(21)17-6-2-3-7-17)27-13-10-16(11-14-27)28-19-9-5-4-8-18(19)23-22(28)30/h4-5,8-9,16-17,20H,2-3,6-7,10-15H2,1H3,(H,23,30).
What are the key properties of 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 441.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).