3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H27N7O — CID 51360353

IUPAC3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C27H27N7O/c35-27-28-23-13-7-8-14-24(23)34(27)22-15-17-32(18-16-22)25(21-11-5-2-6-12-21)26-29-30-31-33(26)19-20-9-3-1-4-10-20/h1-14,22,25H,15-19H2,(H,28,35)
InChIKeyRSVIIHNJYFISID-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.79
Rot. Bonds6

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

3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360353) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360353
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C27H27N7O/c35-27-28-23-13-7-8-14-24(23)34(27)22-15-17-32(18-16-22)25(21-11-5-2-6-12-21)26-29-30-31-33(26)19-20-9-3-1-4-10-20/h1-14,22,25H,15-19H2,(H,28,35)
InChIKeyRSVIIHNJYFISID-UHFFFAOYSA-N
XLogP3.79
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360349
1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(2-fluoro-phenyl)-urea
CID 651222
3-[1-[1-(1-benzyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360348
3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360352
3-[1-[(1-cyclohexyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360358
3-[1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360376
3-[1-[1-(1-tert-butyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360393
US10172843, Example 65
CID 121379942
3-[1-[1-(1-butyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360383
3-[1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360323
3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360324
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360328

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360353) is 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RSVIIHNJYFISID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c35-27-28-23-13-7-8-14-24(23)34(27)22-15-17-32(18-16-22)25(21-11-5-2-6-12-21)26-29-30-31-33(26)19-20-9-3-1-4-10-20/h1-14,22,25H,15-19H2,(H,28,35).
What are the key properties of 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 465.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).