2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C26H29N7O4S — CID 59332158

IUPAC2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCC3CCOC3)c21
InChIInChI=1S/C26H29N7O4S/c1-31-23-21(3-2-4-22(23)37-15-17-6-12-36-14-17)33(26(31)35)25-30-19(16-38-25)24(34)29-18-13-28-7-5-20(18)32-10-8-27-9-11-32/h2-5,7,13,16-17,27H,6,8-12,14-15H2,1H3,(H,29,34)
InChIKeyBVSLJVBCUNWQGR-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.26
Rot. Bonds7

About 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332158) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332158
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCC3CCOC3)c21
InChIInChI=1S/C26H29N7O4S/c1-31-23-21(3-2-4-22(23)37-15-17-6-12-36-14-17)33(26(31)35)25-30-19(16-38-25)24(34)29-18-13-28-7-5-20(18)32-10-8-27-9-11-32/h2-5,7,13,16-17,27H,6,8-12,14-15H2,1H3,(H,29,34)
InChIKeyBVSLJVBCUNWQGR-UHFFFAOYSA-N
XLogP2.26
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332158) is 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2cccc(OCC3CCOC3)c21.
What is the InChIKey of 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BVSLJVBCUNWQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-31-23-21(3-2-4-22(23)37-15-17-6-12-36-14-17)33(26(31)35)25-30-19(16-38-25)24(34)29-18-13-28-7-5-20(18)32-10-8-27-9-11-32/h2-5,7,13,16-17,27H,6,8-12,14-15H2,1H3,(H,29,34).
What are the key properties of 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-oxo-4-(oxolan-3-ylmethoxy)benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).