2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C20H18F2N6OS — CID 129052434

IUPAC2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C20H18F2N6OS/c21-12-4-2-7-24-15(12)9-25-20(29)16-11-30-18(27-16)6-8-23-10-17-26-14-5-1-3-13(22)19(14)28-17/h1-5,7,11,23H,6,8-10H2,(H,25,29)(H,26,28)
InChIKeyZUEFDVYMBMABCZ-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.95
Rot. Bonds8

About 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052434) has the molecular formula C20H18F2N6OS and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052434
Molecular FormulaC20H18F2N6OS
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C20H18F2N6OS/c21-12-4-2-7-24-15(12)9-25-20(29)16-11-30-18(27-16)6-8-23-10-17-26-14-5-1-3-13(22)19(14)28-17/h1-5,7,11,23H,6,8-10H2,(H,25,29)(H,26,28)
InChIKeyZUEFDVYMBMABCZ-UHFFFAOYSA-N
XLogP2.95
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 140928409
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-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129067195
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
N-[[3-(hydroxymethyl)-2-pyridinyl]methyl]-2-[2-(1H-indol-2-ylmethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 139351873
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052139
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052609
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-(azetidin-3-yl)-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 129052163
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052434) is 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1F)c1csc(CCNCc2nc3c(F)cccc3[nH]2)n1.
What is the InChIKey of 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZUEFDVYMBMABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6OS/c21-12-4-2-7-24-15(12)9-25-20(29)16-11-30-18(27-16)6-8-23-10-17-26-14-5-1-3-13(22)19(14)28-17/h1-5,7,11,23H,6,8-10H2,(H,25,29)(H,26,28).
What are the key properties of 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluoro-1H-benzimidazol-2-yl)methylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).