2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C21H21FN2O4S — CID 24502013

IUPAC2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1F
InChIInChI=1S/C21H21FN2O4S/c1-12(13-5-7-17(26-2)15(22)9-13)23-20(25)16-11-29-21(24-16)14-6-8-18(27-3)19(10-14)28-4/h5-12H,1-4H3,(H,23,25)
InChIKeyXGJXMRBCFLDIAK-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.47
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 24502013) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID24502013
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1F
InChIInChI=1S/C21H21FN2O4S/c1-12(13-5-7-17(26-2)15(22)9-13)23-20(25)16-11-29-21(24-16)14-6-8-18(27-3)19(10-14)28-4/h5-12H,1-4H3,(H,23,25)
InChIKeyXGJXMRBCFLDIAK-UHFFFAOYSA-N
XLogP4.47
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 45355568
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide
CID 51647272
N-[1-(3,4-difluorophenyl)ethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46551536
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 112797223
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 166212983
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
CID 155964490
2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621962
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 51073344
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9090037
4-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 46828541
2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 58319307

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 24502013) is 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is COc1ccc(C(C)NC(=O)c2csc(-c3ccc(OC)c(OC)c3)n2)cc1F.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XGJXMRBCFLDIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-12(13-5-7-17(26-2)15(22)9-13)23-20(25)16-11-29-21(24-16)14-6-8-18(27-3)19(10-14)28-4/h5-12H,1-4H3,(H,23,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24502013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).