2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide

C26H22FN3O4S — CID 46487247

IUPAC2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(NC(=O)c4cccc(F)c4)c3)cs2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-3-34-20-10-7-16(8-11-20)26-30-22(15-35-26)25(32)28-19-9-12-23(33-2)21(14-19)29-24(31)17-5-4-6-18(27)13-17/h4-15H,3H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyGRQIOWNBTCEQAX-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.86
Rot. Bonds8

About 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide

2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide (PubChem CID 46487247) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide
PubChem CID46487247
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(NC(=O)c4cccc(F)c4)c3)cs2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-3-34-20-10-7-16(8-11-20)26-30-22(15-35-26)25(32)28-19-9-12-23(33-2)21(14-19)29-24(31)17-5-4-6-18(27)13-17/h4-15H,3H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyGRQIOWNBTCEQAX-UHFFFAOYSA-N
XLogP5.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide (CID 46487247) is 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide is CCOc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(NC(=O)c4cccc(F)c4)c3)cs2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GRQIOWNBTCEQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-3-34-20-10-7-16(8-11-20)26-30-22(15-35-26)25(32)28-19-9-12-23(33-2)21(14-19)29-24(31)17-5-4-6-18(27)13-17/h4-15H,3H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide?
2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46487247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).