2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

C22H21FN2O3S — CID 108788246

IUPAC2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C22H21FN2O3S/c1-13(2)12-28-22(27)16-6-10-18(11-7-16)25-20(26)19-14(3)24-21(29-19)15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,26)
InChIKeyUGYFSVZJEWNYST-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.32
Rot. Bonds6

About 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 108788246) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID108788246
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C22H21FN2O3S/c1-13(2)12-28-22(27)16-6-10-18(11-7-16)25-20(26)19-14(3)24-21(29-19)15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,26)
InChIKeyUGYFSVZJEWNYST-UHFFFAOYSA-N
XLogP5.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 108801151
methyl 4-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 56762857
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
2-(4-ethylphenyl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 27674605
2-(4-fluorophenyl)-4-methyl-N-[2-(methylamino)propyl]-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120828278
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383883
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
2-(4-fluorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55624281
2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798
methyl 2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60599648
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (CID 108788246) is 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is UGYFSVZJEWNYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-13(2)12-28-22(27)16-6-10-18(11-7-16)25-20(26)19-14(3)24-21(29-19)15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,26).
What are the key properties of 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 412.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 108788246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).