5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid

C19H18FN3O5S2 — CID 174977354

IUPAC5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(CN(c2scnc2C(=O)O)S(=O)(=O)c2ccc(CN)c(F)c2)cc1
InChIInChI=1S/C19H18FN3O5S2/c1-28-14-5-2-12(3-6-14)10-23(18-17(19(24)25)22-11-29-18)30(26,27)15-7-4-13(9-21)16(20)8-15/h2-8,11H,9-10,21H2,1H3,(H,24,25)
InChIKeyWELIZYYVQLCHRI-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.84
Rot. Bonds8

About 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid

5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174977354) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID174977354
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Name5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(CN(c2scnc2C(=O)O)S(=O)(=O)c2ccc(CN)c(F)c2)cc1
InChIInChI=1S/C19H18FN3O5S2/c1-28-14-5-2-12(3-6-14)10-23(18-17(19(24)25)22-11-29-18)30(26,27)15-7-4-13(9-21)16(20)8-15/h2-8,11H,9-10,21H2,1H3,(H,24,25)
InChIKeyWELIZYYVQLCHRI-UHFFFAOYSA-N
XLogP2.84
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[3,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoylamino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 175347164
5-[[4-[N-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoyl]carbamimidoyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 137422205
tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 137422208
2-methylpropyl 5-[[4-[(2-cyanoacetyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155245075
2-methylpropyl 5-[[4-[[2-(2-amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155245074
tert-butyl 5-[[4-[(E)-5-[4-[(5-acetyl-1H-imidazol-4-yl)-[(4-methoxyphenyl)methyl]sulfamoyl]-2-fluoroanilino]-2,5-dioxopent-3-enyl]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 167638316
2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 155244847
N-(3,4-dimethoxyphenyl)-3-fluoro-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 42841941
methyl 2-fluoro-4-[(2-hydroxy-4-methoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]benzoate
CID 145483733
N-(3-fluoro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46014788
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid (CID 174977354) is 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid is COc1ccc(CN(c2scnc2C(=O)O)S(=O)(=O)c2ccc(CN)c(F)c2)cc1.
What is the InChIKey of 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WELIZYYVQLCHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c1-28-14-5-2-12(3-6-14)10-23(18-17(19(24)25)22-11-29-18)30(26,27)15-7-4-13(9-21)16(20)8-15/h2-8,11H,9-10,21H2,1H3,(H,24,25).
What are the key properties of 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 451.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174977354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).