2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile

C25H21N5OS — CID 166626242

IUPAC2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C25H21N5OS/c26-13-16-5-6-22-18(11-16)12-23(31-22)21-15-32-25(29-21)17-7-9-30(10-8-17)14-24-27-19-3-1-2-4-20(19)28-24/h1-6,11-12,15,17H,7-10,14H2,(H,27,28)
InChIKeyYAPQXQJFBCYYLB-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.68
Rot. Bonds4

About 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile

2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile (PubChem CID 166626242) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile
PubChem CID166626242
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)cc2c1
InChIInChI=1S/C25H21N5OS/c26-13-16-5-6-22-18(11-16)12-23(31-22)21-15-32-25(29-21)17-7-9-30(10-8-17)14-24-27-19-3-1-2-4-20(19)28-24/h1-6,11-12,15,17H,7-10,14H2,(H,27,28)
InChIKeyYAPQXQJFBCYYLB-UHFFFAOYSA-N
XLogP5.68
TPSA81.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile (CID 166626242) is 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile is N#Cc1ccc2oc(-c3csc(C4CCN(Cc5nc6ccccc6[nH]5)CC4)n3)cc2c1.
What is the InChIKey of 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile?
The InChIKey is YAPQXQJFBCYYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c26-13-16-5-6-22-18(11-16)12-23(31-22)21-15-32-25(29-21)17-7-9-30(10-8-17)14-24-27-19-3-1-2-4-20(19)28-24/h1-6,11-12,15,17H,7-10,14H2,(H,27,28).
What are the key properties of 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile?
2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile has a molecular weight of 439.54 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 166626242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).