2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide

C22H22FN3O2S — CID 55650082

IUPAC2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C22H22FN3O2S/c1-13(2)21(27)25-17-8-10-18(11-9-17)26-22(28)20-14(3)24-19(29-20)12-15-4-6-16(23)7-5-15/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNIIOFBLTDWLLHL-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.03
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55650082) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55650082
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C22H22FN3O2S/c1-13(2)21(27)25-17-8-10-18(11-9-17)26-22(28)20-14(3)24-19(29-20)12-15-4-6-16(23)7-5-15/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyNIIOFBLTDWLLHL-UHFFFAOYSA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 27674605
2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55878596
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590
2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55788388
N-(5-carbamoyl-1,3-thiazol-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 78869889
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
N-(4-fluorophenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387143
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 108788246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide (CID 55650082) is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NIIOFBLTDWLLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13(2)21(27)25-17-8-10-18(11-9-17)26-22(28)20-14(3)24-19(29-20)12-15-4-6-16(23)7-5-15/h4-11,13H,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55650082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).