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

C23H27N7OS — CID 51360372

IUPAC3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C23H27N7OS/c31-23-24-18-8-3-4-9-19(18)29(23)16-11-13-28(14-12-16)21(20-10-5-15-32-20)22-25-26-27-30(22)17-6-1-2-7-17/h3-5,8-10,15-17,21H,1-2,6-7,11-14H2,(H,24,31)
InChIKeyUBWYQFQUEKMVKX-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.92
Rot. Bonds5

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

3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360372) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360372
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C23H27N7OS/c31-23-24-18-8-3-4-9-19(18)29(23)16-11-13-28(14-12-16)21(20-10-5-15-32-20)22-25-26-27-30(22)17-6-1-2-7-17/h3-5,8-10,15-17,21H,1-2,6-7,11-14H2,(H,24,31)
InChIKeyUBWYQFQUEKMVKX-UHFFFAOYSA-N
XLogP3.92
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360372) is 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UBWYQFQUEKMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c31-23-24-18-8-3-4-9-19(18)29(23)16-11-13-28(14-12-16)21(20-10-5-15-32-20)22-25-26-27-30(22)17-6-1-2-7-17/h3-5,8-10,15-17,21H,1-2,6-7,11-14H2,(H,24,31).
What are the key properties of 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 449.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).