2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile

C25H22N8O2S — CID 71678296

IUPAC2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile
SMILESCn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccc(C#N)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C25H22N8O2S/c1-30-19-4-2-3-5-20(19)33(25(30)35)14-21(34)31-8-10-32(11-9-31)24-22(27-15-36-24)23-28-17-7-6-16(13-26)12-18(17)29-23/h2-7,12,15H,8-11,14H2,1H3,(H,28,29)
InChIKeyZGPRGZBQSUGGEI-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.56
Rot. Bonds4

About 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile

2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile (PubChem CID 71678296) has the molecular formula C25H22N8O2S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile
PubChem CID71678296
Molecular FormulaC25H22N8O2S
Molecular Weight498.57 g/mol
Exact Mass498.16
IUPAC Name2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile
SMILESCn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccc(C#N)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C25H22N8O2S/c1-30-19-4-2-3-5-20(19)33(25(30)35)14-21(34)31-8-10-32(11-9-31)24-22(27-15-36-24)23-28-17-7-6-16(13-26)12-18(17)29-23/h2-7,12,15H,8-11,14H2,1H3,(H,28,29)
InChIKeyZGPRGZBQSUGGEI-UHFFFAOYSA-N
XLogP2.56
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile (CID 71678296) is 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile is Cn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccc(C#N)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is ZGPRGZBQSUGGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2S/c1-30-19-4-2-3-5-20(19)33(25(30)35)14-21(34)31-8-10-32(11-9-31)24-22(27-15-36-24)23-28-17-7-6-16(13-26)12-18(17)29-23/h2-7,12,15H,8-11,14H2,1H3,(H,28,29).
What are the key properties of 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile?
2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 498.57 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 71678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).