2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

C19H21N7OS — CID 129067232

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCn1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
InChIInChI=1S/C19H21N7OS/c1-26-9-7-13(25-26)10-21-19(27)16-12-28-18(24-16)6-8-20-11-17-22-14-4-2-3-5-15(14)23-17/h2-5,7,9,12,20H,6,8,10-11H2,1H3,(H,21,27)(H,22,23)
InChIKeyJRAMDZJYOVJHNL-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.02
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129067232) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129067232
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCn1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1
InChIInChI=1S/C19H21N7OS/c1-26-9-7-13(25-26)10-21-19(27)16-12-28-18(24-16)6-8-20-11-17-22-14-4-2-3-5-15(14)23-17/h2-5,7,9,12,20H,6,8,10-11H2,1H3,(H,21,27)(H,22,23)
InChIKeyJRAMDZJYOVJHNL-UHFFFAOYSA-N
XLogP2.02
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.02
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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Related Compounds

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-1,3-thiazole-4-carboxamide
CID 146251672
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052310
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052139
1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one
CID 149291393
2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
2-[4-(1H-benzimidazol-2-yl)butyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 147616507
2-[2-[[2-(1H-benzimidazol-2-yl)acetyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052446
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 157487861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (CID 129067232) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is Cn1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JRAMDZJYOVJHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-26-9-7-13(25-26)10-21-19(27)16-12-28-18(24-16)6-8-20-11-17-22-14-4-2-3-5-15(14)23-17/h2-5,7,9,12,20H,6,8,10-11H2,1H3,(H,21,27)(H,22,23).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.02, 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-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129067232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).