1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one

C24H21N7OS — CID 177185018

IUPAC1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one
SMILESCc1ncc(-c2ccc3c(c2)nc(-c2cncn2C)n3-c2ccc3c(c2)n(C)c(=O)n3C)s1
InChIInChI=1S/C24H21N7OS/c1-14-26-12-22(33-14)15-5-7-18-17(9-15)27-23(21-11-25-13-28(21)2)31(18)16-6-8-19-20(10-16)30(4)24(32)29(19)3/h5-13H,1-4H3
InChIKeyCTDOFIZKJKCBBY-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.05
Rot. Bonds3

About 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one

1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one (PubChem CID 177185018) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one
PubChem CID177185018
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC Name1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one
SMILESCc1ncc(-c2ccc3c(c2)nc(-c2cncn2C)n3-c2ccc3c(c2)n(C)c(=O)n3C)s1
InChIInChI=1S/C24H21N7OS/c1-14-26-12-22(33-14)15-5-7-18-17(9-15)27-23(21-11-25-13-28(21)2)31(18)16-6-8-19-20(10-16)30(4)24(32)29(19)3/h5-13H,1-4H3
InChIKeyCTDOFIZKJKCBBY-UHFFFAOYSA-N
XLogP4.05
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one (CID 177185018) is 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one is Cc1ncc(-c2ccc3c(c2)nc(-c2cncn2C)n3-c2ccc3c(c2)n(C)c(=O)n3C)s1.
What is the InChIKey of 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one?
The InChIKey is CTDOFIZKJKCBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7OS/c1-14-26-12-22(33-14)15-5-7-18-17(9-15)27-23(21-11-25-13-28(21)2)31(18)16-6-8-19-20(10-16)30(4)24(32)29(19)3/h5-13H,1-4H3.
What are the key properties of 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one?
1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one has a molecular weight of 455.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]benzimidazol-2-one is sourced from PubChem (CID 177185018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).