2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C25H25N9O2S — CID 59332180

IUPAC2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2cccc3c2n(C)c(=O)n3-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)cn1
InChIInChI=1S/C25H25N9O2S/c1-31-14-16(12-28-31)17-4-3-5-21-22(17)32(2)25(36)34(21)24-30-19(15-37-24)23(35)29-18-13-27-7-6-20(18)33-10-8-26-9-11-33/h3-7,12-15,26H,8-11H2,1-2H3,(H,29,35)
InChIKeyVVNZVXHEDWHLSH-UHFFFAOYSA-N
MW515.60 g/mol
LogP2.24
Rot. Bonds5

About 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332180) has the molecular formula C25H25N9O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332180
Molecular FormulaC25H25N9O2S
Molecular Weight515.60 g/mol
Exact Mass515.19
IUPAC Name2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2cccc3c2n(C)c(=O)n3-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)cn1
InChIInChI=1S/C25H25N9O2S/c1-31-14-16(12-28-31)17-4-3-5-21-22(17)32(2)25(36)34(21)24-30-19(15-37-24)23(35)29-18-13-27-7-6-20(18)33-10-8-26-9-11-33/h3-7,12-15,26H,8-11H2,1-2H3,(H,29,35)
InChIKeyVVNZVXHEDWHLSH-UHFFFAOYSA-N
XLogP2.24
TPSA114.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332180) is 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1cc(-c2cccc3c2n(C)c(=O)n3-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)cn1.
What is the InChIKey of 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VVNZVXHEDWHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2S/c1-31-14-16(12-28-31)17-4-3-5-21-22(17)32(2)25(36)34(21)24-30-19(15-37-24)23(35)29-18-13-27-7-6-20(18)33-10-8-26-9-11-33/h3-7,12-15,26H,8-11H2,1-2H3,(H,29,35).
What are the key properties of 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).