2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C21H19N7OS — CID 129066994

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIInChI=1S/C21H19N7OS/c22-9-15-6-5-14(10-24-15)11-25-21(29)18-13-30-20(28-18)7-8-23-12-19-26-16-3-1-2-4-17(16)27-19/h1-6,10,13,23H,7-8,11-12H2,(H,25,29)(H,26,27)
InChIKeyFJEWBFAHRDISHV-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.55
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129066994) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129066994
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIInChI=1S/C21H19N7OS/c22-9-15-6-5-14(10-24-15)11-25-21(29)18-13-30-20(28-18)7-8-23-12-19-26-16-3-1-2-4-17(16)27-19/h1-6,10,13,23H,7-8,11-12H2,(H,25,29)(H,26,27)
InChIKeyFJEWBFAHRDISHV-UHFFFAOYSA-N
XLogP2.55
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129066994) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FJEWBFAHRDISHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c22-9-15-6-5-14(10-24-15)11-25-21(29)18-13-30-20(28-18)7-8-23-12-19-26-16-3-1-2-4-17(16)27-19/h1-6,10,13,23H,7-8,11-12H2,(H,25,29)(H,26,27).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129066994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).