2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

C26H21F2N3O3S — CID 58075141

IUPAC2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnc(Nc3ccc(C(C)=O)cc3)s2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C26H21F2N3O3S/c1-16(32)18-5-8-20(9-6-18)30-26-29-14-24(35-26)25(33)31(23-12-7-19(27)13-22(23)28)15-17-3-10-21(34-2)11-4-17/h3-14H,15H2,1-2H3,(H,29,30)
InChIKeyOFLRDEUGHDMUJP-UHFFFAOYSA-N
MW493.54 g/mol
LogP6.22
Rot. Bonds8

About 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 58075141) has the molecular formula C26H21F2N3O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID58075141
Molecular FormulaC26H21F2N3O3S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnc(Nc3ccc(C(C)=O)cc3)s2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C26H21F2N3O3S/c1-16(32)18-5-8-20(9-6-18)30-26-29-14-24(35-26)25(33)31(23-12-7-19(27)13-22(23)28)15-17-3-10-21(34-2)11-4-17/h3-14H,15H2,1-2H3,(H,29,30)
InChIKeyOFLRDEUGHDMUJP-UHFFFAOYSA-N
XLogP6.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide (CID 58075141) is 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide is COc1ccc(CN(C(=O)c2cnc(Nc3ccc(C(C)=O)cc3)s2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OFLRDEUGHDMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3S/c1-16(32)18-5-8-20(9-6-18)30-26-29-14-24(35-26)25(33)31(23-12-7-19(27)13-22(23)28)15-17-3-10-21(34-2)11-4-17/h3-14H,15H2,1-2H3,(H,29,30).
What are the key properties of 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide?
2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-N-(2,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58075141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).