5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile

C21H24N4O3S — CID 25190918

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCCN4CCCCC4)c(C#N)s3)c2cc1OC
InChIInChI=1S/C21H24N4O3S/c1-26-17-10-15-16(11-18(17)27-2)25(14-23-15)21-12-19(20(13-22)29-21)28-9-8-24-6-4-3-5-7-24/h10-12,14H,3-9H2,1-2H3
InChIKeyATLIDRJLFLWZQT-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.84
Rot. Bonds7

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile

5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile (PubChem CID 25190918) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile
PubChem CID25190918
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCCN4CCCCC4)c(C#N)s3)c2cc1OC
InChIInChI=1S/C21H24N4O3S/c1-26-17-10-15-16(11-18(17)27-2)25(14-23-15)21-12-19(20(13-22)29-21)28-9-8-24-6-4-3-5-7-24/h10-12,14H,3-9H2,1-2H3
InChIKeyATLIDRJLFLWZQT-UHFFFAOYSA-N
XLogP3.84
TPSA72.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile (CID 25190918) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile is COc1cc2ncn(-c3cc(OCCN4CCCCC4)c(C#N)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile?
The InChIKey is ATLIDRJLFLWZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-26-17-10-15-16(11-18(17)27-2)25(14-23-15)21-12-19(20(13-22)29-21)28-9-8-24-6-4-3-5-7-24/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile has a molecular weight of 412.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-piperidin-1-ylethoxy)thiophene-2-carbonitrile is sourced from PubChem (CID 25190918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).