2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

C21H22N6OS — CID 129052299

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C21H22N6OS/c28-21(24-12-8-15-5-3-4-10-23-15)18-14-29-20(27-18)9-11-22-13-19-25-16-6-1-2-7-17(16)26-19/h1-7,10,14,22H,8-9,11-13H2,(H,24,28)(H,25,26)
InChIKeyYEXGJRWIKJUUHS-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.72
Rot. Bonds9

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 129052299) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID129052299
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C21H22N6OS/c28-21(24-12-8-15-5-3-4-10-23-15)18-14-29-20(27-18)9-11-22-13-19-25-16-6-1-2-7-17(16)26-19/h1-7,10,14,22H,8-9,11-13H2,(H,24,28)(H,25,26)
InChIKeyYEXGJRWIKJUUHS-UHFFFAOYSA-N
XLogP2.72
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-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-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (CID 129052299) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YEXGJRWIKJUUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c28-21(24-12-8-15-5-3-4-10-23-15)18-14-29-20(27-18)9-11-22-13-19-25-16-6-1-2-7-17(16)26-19/h1-7,10,14,22H,8-9,11-13H2,(H,24,28)(H,25,26).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).