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

C20H19FN6OS — CID 129052276

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccncc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19FN6OS/c21-14-10-22-7-5-13(14)9-24-20(28)17-12-29-19(27-17)6-8-23-11-18-25-15-3-1-2-4-16(15)26-18/h1-5,7,10,12,23H,6,8-9,11H2,(H,24,28)(H,25,26)
InChIKeyVPNPSZPSDXLPGB-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.82
Rot. Bonds8

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052276) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052276
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccncc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H19FN6OS/c21-14-10-22-7-5-13(14)9-24-20(28)17-12-29-19(27-17)6-8-23-11-18-25-15-3-1-2-4-16(15)26-18/h1-5,7,10,12,23H,6,8-9,11H2,(H,24,28)(H,25,26)
InChIKeyVPNPSZPSDXLPGB-UHFFFAOYSA-N
XLogP2.82
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052276) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccncc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VPNPSZPSDXLPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c21-14-10-22-7-5-13(14)9-24-20(28)17-12-29-19(27-17)6-8-23-11-18-25-15-3-1-2-4-16(15)26-18/h1-5,7,10,12,23H,6,8-9,11H2,(H,24,28)(H,25,26).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 2.82, 8 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-[(3-fluoro-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).