3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H27N7OS — CID 51360326

IUPAC3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H27N7OS/c1-17-7-5-8-18(2)23(17)33-25(28-29-30-33)24(22-11-6-16-35-22)31-14-12-19(13-15-31)32-21-10-4-3-9-20(21)27-26(32)34/h3-11,16,19,24H,12-15H2,1-2H3,(H,27,34)
InChIKeyWRSWVFQWLWFDCL-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.41
Rot. Bonds5

About 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360326) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360326
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H27N7OS/c1-17-7-5-8-18(2)23(17)33-25(28-29-30-33)24(22-11-6-16-35-22)31-14-12-19(13-15-31)32-21-10-4-3-9-20(21)27-26(32)34/h3-11,16,19,24H,12-15H2,1-2H3,(H,27,34)
InChIKeyWRSWVFQWLWFDCL-UHFFFAOYSA-N
XLogP4.41
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
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
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-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360329
3-[1-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360361
3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360372
3-[1-[(1-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360384
8-[[1-(2,6-Dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 51360792
3-[1-[(S)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142583084
3-fluoro-1-phenyl-1-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]urea
CID 169917875

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360326) is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is WRSWVFQWLWFDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-17-7-5-8-18(2)23(17)33-25(28-29-30-33)24(22-11-6-16-35-22)31-14-12-19(13-15-31)32-21-10-4-3-9-20(21)27-26(32)34/h3-11,16,19,24H,12-15H2,1-2H3,(H,27,34).
What are the key properties of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 485.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).