2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C22H23N7O3S — CID 59332006

IUPAC2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)n(-c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)c(=O)n2C
InChIInChI=1S/C22H23N7O3S/c1-27-18-4-3-14(32-2)11-19(18)29(22(27)31)21-26-16(13-33-21)20(30)25-15-12-24-6-5-17(15)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,30)
InChIKeyXPMHCCHPYZTJGZ-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.85
Rot. Bonds5

About 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332006) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332006
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)n(-c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)c(=O)n2C
InChIInChI=1S/C22H23N7O3S/c1-27-18-4-3-14(32-2)11-19(18)29(22(27)31)21-26-16(13-33-21)20(30)25-15-12-24-6-5-17(15)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,30)
InChIKeyXPMHCCHPYZTJGZ-UHFFFAOYSA-N
XLogP1.85
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332006) is 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)n(-c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)c(=O)n2C.
What is the InChIKey of 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XPMHCCHPYZTJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-27-18-4-3-14(32-2)11-19(18)29(22(27)31)21-26-16(13-33-21)20(30)25-15-12-24-6-5-17(15)28-9-7-23-8-10-28/h3-6,11-13,23H,7-10H2,1-2H3,(H,25,30).
What are the key properties of 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).