2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C20H19FN6OS — CID 129052161

IUPAC2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCNCc2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C20H19FN6OS/c21-14-2-1-6-23-17(14)10-24-20(28)18-11-29-19(27-18)5-7-22-9-13-3-4-15-16(8-13)26-12-25-15/h1-4,6,8,11-12,22H,5,7,9-10H2,(H,24,28)(H,25,26)
InChIKeyKYPLYDIUXWOHIS-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.82
Rot. Bonds8

About 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052161) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052161
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1csc(CCNCc2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C20H19FN6OS/c21-14-2-1-6-23-17(14)10-24-20(28)18-11-29-19(27-18)5-7-22-9-13-3-4-15-16(8-13)26-12-25-15/h1-4,6,8,11-12,22H,5,7,9-10H2,(H,24,28)(H,25,26)
InChIKeyKYPLYDIUXWOHIS-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-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052161) is 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1F)c1csc(CCNCc2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KYPLYDIUXWOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c21-14-2-1-6-23-17(14)10-24-20(28)18-11-29-19(27-18)5-7-22-9-13-3-4-15-16(8-13)26-12-25-15/h1-4,6,8,11-12,22H,5,7,9-10H2,(H,24,28)(H,25,26).
What are the key properties of 2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-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-(3H-benzimidazol-5-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).