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

C23H26N8O3S — CID 59332030

IUPAC2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccc(OCCN)cc21
InChIInChI=1S/C23H26N8O3S/c1-29-20-12-15(34-11-5-24)2-3-19(20)31(23(29)33)22-28-17(14-35-22)21(32)27-16-13-26-6-4-18(16)30-9-7-25-8-10-30/h2-4,6,12-14,25H,5,7-11,24H2,1H3,(H,27,32)
InChIKeyWHKBPYBPYRGVIZ-UHFFFAOYSA-N
MW494.58 g/mol
LogP1.18
Rot. Bonds7

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

2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332030) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332030
Molecular FormulaC23H26N8O3S
Molecular Weight494.58 g/mol
Exact Mass494.18
IUPAC Name2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccc(OCCN)cc21
InChIInChI=1S/C23H26N8O3S/c1-29-20-12-15(34-11-5-24)2-3-19(20)31(23(29)33)22-28-17(14-35-22)21(32)27-16-13-26-6-4-18(16)30-9-7-25-8-10-30/h2-4,6,12-14,25H,5,7-11,24H2,1H3,(H,27,32)
InChIKeyWHKBPYBPYRGVIZ-UHFFFAOYSA-N
XLogP1.18
TPSA132.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminoethoxy)-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-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332030) is 2-[5-(2-aminoethoxy)-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-aminoethoxy)-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-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccc(OCCN)cc21.
What is the InChIKey of 2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WHKBPYBPYRGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3S/c1-29-20-12-15(34-11-5-24)2-3-19(20)31(23(29)33)22-28-17(14-35-22)21(32)27-16-13-26-6-4-18(16)30-9-7-25-8-10-30/h2-4,6,12-14,25H,5,7-11,24H2,1H3,(H,27,32).
What are the key properties of 2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).