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

C22H27N7OS — CID 51360384

IUPAC3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H27N7OS/c1-2-3-12-28-21(24-25-26-28)20(19-9-6-15-31-19)27-13-10-16(11-14-27)29-18-8-5-4-7-17(18)23-22(29)30/h4-9,15-16,20H,2-3,10-14H2,1H3,(H,23,30)
InChIKeyQZZJBTHAPQLPKK-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.60
Rot. Bonds7

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

3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360384) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360384
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H27N7OS/c1-2-3-12-28-21(24-25-26-28)20(19-9-6-15-31-19)27-13-10-16(11-14-27)29-18-8-5-4-7-17(18)23-22(29)30/h4-9,15-16,20H,2-3,10-14H2,1H3,(H,23,30)
InChIKeyQZZJBTHAPQLPKK-UHFFFAOYSA-N
XLogP3.60
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360349
3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360352
8-[(1-Cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360825
3-[1-[1-(1-butyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360383
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360326
3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one
CID 51360360
3-[1-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360361
3-[1-[1-(1-cyclohexyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360363
3-[1-[1-(1-cyclopentyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360371
3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360372
3-[1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360375
3-[1-[1-(1-butyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360387

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360384) is 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCn1nnnc1C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QZZJBTHAPQLPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-2-3-12-28-21(24-25-26-28)20(19-9-6-15-31-19)27-13-10-16(11-14-27)29-18-8-5-4-7-17(18)23-22(29)30/h4-9,15-16,20H,2-3,10-14H2,1H3,(H,23,30).
What are the key properties of 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 437.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).