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

C23H25N7O4S — CID 59332021

IUPAC2-[4-(2-hydroxyethoxy)-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)c2cccc(OCCO)c21
InChIInChI=1S/C23H25N7O4S/c1-28-20-18(3-2-4-19(20)34-12-11-31)30(23(28)33)22-27-16(14-35-22)21(32)26-15-13-25-6-5-17(15)29-9-7-24-8-10-29/h2-6,13-14,24,31H,7-12H2,1H3,(H,26,32)
InChIKeySEQJVOYEAVLZLB-UHFFFAOYSA-N
MW495.57 g/mol
LogP1.21
Rot. Bonds7

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

2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332021) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332021
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name2-[4-(2-hydroxyethoxy)-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)c2cccc(OCCO)c21
InChIInChI=1S/C23H25N7O4S/c1-28-20-18(3-2-4-19(20)34-12-11-31)30(23(28)33)22-27-16(14-35-22)21(32)26-15-13-25-6-5-17(15)29-9-7-24-8-10-29/h2-6,13-14,24,31H,7-12H2,1H3,(H,26,32)
InChIKeySEQJVOYEAVLZLB-UHFFFAOYSA-N
XLogP1.21
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332021) is 2-[4-(2-hydroxyethoxy)-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-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(2-hydroxyethoxy)-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)c2cccc(OCCO)c21.
What is the InChIKey of 2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SEQJVOYEAVLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-28-20-18(3-2-4-19(20)34-12-11-31)30(23(28)33)22-27-16(14-35-22)21(32)26-15-13-25-6-5-17(15)29-9-7-24-8-10-29/h2-6,13-14,24,31H,7-12H2,1H3,(H,26,32).
What are the key properties of 2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).