2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C25H30N8O3S — CID 59332206

IUPAC2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1
InChIInChI=1S/C25H30N8O3S/c1-30(2)12-13-36-17-4-5-21-22(14-17)31(3)25(35)33(21)24-29-19(16-37-24)23(34)28-18-15-27-7-6-20(18)32-10-8-26-9-11-32/h4-7,14-16,26H,8-13H2,1-3H3,(H,28,34)
InChIKeyKDYIKZGIXGVZGS-UHFFFAOYSA-N
MW522.64 g/mol
LogP1.78
Rot. Bonds8

About 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332206) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332206
Molecular FormulaC25H30N8O3S
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1
InChIInChI=1S/C25H30N8O3S/c1-30(2)12-13-36-17-4-5-21-22(14-17)31(3)25(35)33(21)24-29-19(16-37-24)23(34)28-18-15-27-7-6-20(18)32-10-8-26-9-11-32/h4-7,14-16,26H,8-13H2,1-3H3,(H,28,34)
InChIKeyKDYIKZGIXGVZGS-UHFFFAOYSA-N
XLogP1.78
TPSA109.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332206) is 2-[5-[2-(dimethylamino)ethoxy]-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-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CN(C)CCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KDYIKZGIXGVZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-30(2)12-13-36-17-4-5-21-22(14-17)31(3)25(35)33(21)24-29-19(16-37-24)23(34)28-18-15-27-7-6-20(18)32-10-8-26-9-11-32/h4-7,14-16,26H,8-13H2,1-3H3,(H,28,34).
What are the key properties of 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).