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

C24H28N8O2S — CID 24954817

IUPAC2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccccc21
InChIInChI=1S/C24H28N8O2S/c1-29(2)13-14-31-20-5-3-4-6-21(20)32(24(31)34)23-28-18(16-35-23)22(33)27-17-15-26-8-7-19(17)30-11-9-25-10-12-30/h3-8,15-16,25H,9-14H2,1-2H3,(H,27,33)
InChIKeyPAIWEONDXDDSFH-UHFFFAOYSA-N
MW492.61 g/mol
LogP1.87
Rot. Bonds7

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

2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24954817) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24954817
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN(C)CCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccccc21
InChIInChI=1S/C24H28N8O2S/c1-29(2)13-14-31-20-5-3-4-6-21(20)32(24(31)34)23-28-18(16-35-23)22(33)27-17-15-26-8-7-19(17)30-11-9-25-10-12-30/h3-8,15-16,25H,9-14H2,1-2H3,(H,27,33)
InChIKeyPAIWEONDXDDSFH-UHFFFAOYSA-N
XLogP1.87
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24954817) is 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CN(C)CCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccccc21.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PAIWEONDXDDSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-29(2)13-14-31-20-5-3-4-6-21(20)32(24(31)34)23-28-18(16-35-23)22(33)27-17-15-26-8-7-19(17)30-11-9-25-10-12-30/h3-8,15-16,25H,9-14H2,1-2H3,(H,27,33).
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24954817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).