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

C20H18ClFN6OS — CID 129052927

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncc(F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H18ClFN6OS/c21-13-7-12(22)8-24-16(13)9-25-20(29)17-11-30-19(28-17)5-6-23-10-18-26-14-3-1-2-4-15(14)27-18/h1-4,7-8,11,23H,5-6,9-10H2,(H,25,29)(H,26,27)
InChIKeyYICCVQPHFFXLCS-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.47
Rot. Bonds8

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052927) has the molecular formula C20H18ClFN6OS and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052927
Molecular FormulaC20H18ClFN6OS
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncc(F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H18ClFN6OS/c21-13-7-12(22)8-24-16(13)9-25-20(29)17-11-30-19(28-17)5-6-23-10-18-26-14-3-1-2-4-15(14)27-18/h1-4,7-8,11,23H,5-6,9-10H2,(H,25,29)(H,26,27)
InChIKeyYICCVQPHFFXLCS-UHFFFAOYSA-N
XLogP3.47
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.47
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-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129052927) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncc(F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YICCVQPHFFXLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6OS/c21-13-7-12(22)8-24-16(13)9-25-20(29)17-11-30-19(28-17)5-6-23-10-18-26-14-3-1-2-4-15(14)27-18/h1-4,7-8,11,23H,5-6,9-10H2,(H,25,29)(H,26,27).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 3.47, 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-chloro-5-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).