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

C25H25N7O2S — CID 51360337

IUPAC3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2cccs2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C25H25N7O2S/c1-34-19-10-8-18(9-11-19)32-24(27-28-29-32)23(22-7-4-16-35-22)30-14-12-17(13-15-30)31-21-6-3-2-5-20(21)26-25(31)33/h2-11,16-17,23H,12-15H2,1H3,(H,26,33)
InChIKeyJZEBLAPSDDPMKH-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.80
Rot. Bonds6

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

3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360337) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360337
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2cccs2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C25H25N7O2S/c1-34-19-10-8-18(9-11-19)32-24(27-28-29-32)23(22-7-4-16-35-22)30-14-12-17(13-15-30)31-21-6-3-2-5-20(21)26-25(31)33/h2-11,16-17,23H,12-15H2,1H3,(H,26,33)
InChIKeyJZEBLAPSDDPMKH-UHFFFAOYSA-N
XLogP3.80
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-4-(4-methoxy-phenyl)-piperazine
CID 646150
1-(4-Methoxy-phenyl)-4-[1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 647108
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360316
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360332
3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360334
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360340
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360341
1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360426
8-[[1-(4-Methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360801
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360336
1-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)-3-(thiophen-2-yl)urea
CID 18565923
1-((1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)methyl)-3-(thiophen-2-ylmethyl)urea
CID 18565966

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360337) is 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(c2cccs2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JZEBLAPSDDPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-34-19-10-8-18(9-11-19)32-24(27-28-29-32)23(22-7-4-16-35-22)30-14-12-17(13-15-30)31-21-6-3-2-5-20(21)26-25(31)33/h2-11,16-17,23H,12-15H2,1H3,(H,26,33).
What are the key properties of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 487.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).