2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide

C26H21ClFN3O4S — CID 11214655

IUPAC2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc(C(=O)NCc3cccc(F)c3)cs2)cc1OC
InChIInChI=1S/C26H21ClFN3O4S/c1-34-22-11-10-18(13-23(22)35-2)31(25(33)19-8-3-4-9-20(19)27)26-30-21(15-36-26)24(32)29-14-16-6-5-7-17(28)12-16/h3-13,15H,14H2,1-2H3,(H,29,32)
InChIKeyJPAJKKSQFFHQNB-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.86
Rot. Bonds8

About 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide

2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 11214655) has the molecular formula C26H21ClFN3O4S and a molecular weight of 525.99 g/mol. Its IUPAC name is 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID11214655
Molecular FormulaC26H21ClFN3O4S
Molecular Weight525.99 g/mol
Exact Mass525.09
IUPAC Name2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc(C(=O)NCc3cccc(F)c3)cs2)cc1OC
InChIInChI=1S/C26H21ClFN3O4S/c1-34-22-11-10-18(13-23(22)35-2)31(25(33)19-8-3-4-9-20(19)27)26-30-21(15-36-26)24(32)29-14-16-6-5-7-17(28)12-16/h3-13,15H,14H2,1-2H3,(H,29,32)
InChIKeyJPAJKKSQFFHQNB-UHFFFAOYSA-N
XLogP5.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate
CID 69287922
2-[(2,6-dimethoxyphenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46003459
2-(N-(2,4-dichlorobenzoyl)-3,4-dimethoxyanilino)-N-[2-(diethylamino)ethyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 11203992
N-[(3-fluorophenyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 71840393
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589
3-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-6-methoxy-N-methylpyridazine-4-carboxamide
CID 86661317
2-(1-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3757058
N-[(3-fluorophenyl)methyl]-6-methoxyimidazo[1,2-b]pyridazine-2-carboxamide
CID 53166432
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
5-[benzyl(methyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109189239
2,4-dichloro-N-(4-chloro-3-methoxyphenyl)-N-[4-[(Z)-2-ethylbut-2-enoyl]-1,3-thiazol-2-yl]benzamide
CID 143062271

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 11214655) is 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is COc1ccc(N(C(=O)c2ccccc2Cl)c2nc(C(=O)NCc3cccc(F)c3)cs2)cc1OC.
What is the InChIKey of 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JPAJKKSQFFHQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4S/c1-34-22-11-10-18(13-23(22)35-2)31(25(33)19-8-3-4-9-20(19)27)26-30-21(15-36-26)24(32)29-14-16-6-5-7-17(28)12-16/h3-13,15H,14H2,1-2H3,(H,29,32).
What are the key properties of 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11214655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).