2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride

C20H21Cl3FN5O2S — CID 155566226

IUPAC2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3o2)n1
InChIInChI=1S/C20H18FN5O2S.3ClH/c21-13-4-3-8-23-15(13)10-24-20(27)16-12-29-19(26-16)7-9-22-11-18-25-14-5-1-2-6-17(14)28-18;;;/h1-6,8,12,22H,7,9-11H2,(H,24,27);3*1H
InChIKeyDBWCOZTYRSKMRJ-UHFFFAOYSA-N
MW520.85 g/mol
LogP4.35
Rot. Bonds8

About 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride

2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride (PubChem CID 155566226) has the molecular formula C20H21Cl3FN5O2S and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
PubChem CID155566226
Molecular FormulaC20H21Cl3FN5O2S
Molecular Weight520.85 g/mol
Exact Mass519.05
IUPAC Name2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3o2)n1
InChIInChI=1S/C20H18FN5O2S.3ClH/c21-13-4-3-8-23-15(13)10-24-20(27)16-12-29-19(26-16)7-9-22-11-18-25-14-5-1-2-6-17(14)28-18;;;/h1-6,8,12,22H,7,9-11H2,(H,24,27);3*1H
InChIKeyDBWCOZTYRSKMRJ-UHFFFAOYSA-N
XLogP4.35
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.85
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride (CID 155566226) is 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3o2)n1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
The InChIKey is DBWCOZTYRSKMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S.3ClH/c21-13-4-3-8-23-15(13)10-24-20(27)16-12-29-19(26-16)7-9-22-11-18-25-14-5-1-2-6-17(14)28-18;;;/h1-6,8,12,22H,7,9-11H2,(H,24,27);3*1H.
What are the key properties of 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?
2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride has a molecular weight of 520.85 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 155566226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).