3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide

C21H21FN2O3S — CID 37149025

IUPAC3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)ccc1OC
InChIInChI=1S/C21H21FN2O3S/c1-4-27-19-11-15(7-8-18(19)26-3)20(25)24-21-23-12-16(28-21)9-14-6-5-13(2)17(22)10-14/h5-8,10-12H,4,9H2,1-3H3,(H,23,24,25)
InChIKeyLNKANGAFYPIQKL-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.84
Rot. Bonds7

About 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide

3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide (PubChem CID 37149025) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
PubChem CID37149025
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)ccc1OC
InChIInChI=1S/C21H21FN2O3S/c1-4-27-19-11-15(7-8-18(19)26-3)20(25)24-21-23-12-16(28-21)9-14-6-5-13(2)17(22)10-14/h5-8,10-12H,4,9H2,1-3H3,(H,23,24,25)
InChIKeyLNKANGAFYPIQKL-UHFFFAOYSA-N
XLogP4.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 55384796
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55775102
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
3-(difluoromethoxy)-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 78883572
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55851947
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 30685113
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55653288
4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 55853362
4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 37149041
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea
CID 112825228
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55611132

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide (CID 37149025) is 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide is CCOc1cc(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)ccc1OC.
What is the InChIKey of 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
The InChIKey is LNKANGAFYPIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-27-19-11-15(7-8-18(19)26-3)20(25)24-21-23-12-16(28-21)9-14-6-5-13(2)17(22)10-14/h5-8,10-12H,4,9H2,1-3H3,(H,23,24,25).
What are the key properties of 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide has a molecular weight of 400.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 37149025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).