4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C23H25N7O4S — CID 42605755

IUPAC4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)n(-c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)c(=O)n2C
InChIInChI=1S/C23H25N7O4S/c1-28-16-10-18(33-2)19(34-3)11-17(16)30(23(28)32)20-13-35-22(27-20)21(31)26-14-12-25-5-4-15(14)29-8-6-24-7-9-29/h4-5,10-13,24H,6-9H2,1-3H3,(H,26,31)
InChIKeyVLKDMYQCUXIMGR-UHFFFAOYSA-N
MW495.57 g/mol
LogP1.86
Rot. Bonds6

About 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 42605755) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
PubChem CID42605755
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
SMILESCOc1cc2c(cc1OC)n(-c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)c(=O)n2C
InChIInChI=1S/C23H25N7O4S/c1-28-16-10-18(33-2)19(34-3)11-17(16)30(23(28)32)20-13-35-22(27-20)21(31)26-14-12-25-5-4-15(14)29-8-6-24-7-9-29/h4-5,10-13,24H,6-9H2,1-3H3,(H,26,31)
InChIKeyVLKDMYQCUXIMGR-UHFFFAOYSA-N
XLogP1.86
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 42605755) is 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is COc1cc2c(cc1OC)n(-c1csc(C(=O)Nc3cnccc3N3CCNCC3)n1)c(=O)n2C.
What is the InChIKey of 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
The InChIKey is VLKDMYQCUXIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-28-16-10-18(33-2)19(34-3)11-17(16)30(23(28)32)20-13-35-22(27-20)21(31)26-14-12-25-5-4-15(14)29-8-6-24-7-9-29/h4-5,10-13,24H,6-9H2,1-3H3,(H,26,31).
What are the key properties of 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?
4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-3-methyl-2-oxobenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 42605755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).