2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide

C12H12F3N3OS — CID 70836065

IUPAC2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=C(N)SC1C(=O)NCc1cc(F)cc(F)c1F
InChIInChI=1S/C12H12F3N3OS/c1-5-10(20-12(16)18-5)11(19)17-4-6-2-7(13)3-8(14)9(6)15/h2-3,5,10H,4H2,1H3,(H2,16,18)(H,17,19)
InChIKeyKPKJDGMGPCVNAZ-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.54
Rot. Bonds3

About 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide

2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70836065) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70836065
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCC1N=C(N)SC1C(=O)NCc1cc(F)cc(F)c1F
InChIInChI=1S/C12H12F3N3OS/c1-5-10(20-12(16)18-5)11(19)17-4-6-2-7(13)3-8(14)9(6)15/h2-3,5,10H,4H2,1H3,(H2,16,18)(H,17,19)
InChIKeyKPKJDGMGPCVNAZ-UHFFFAOYSA-N
XLogP1.54
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 2859342
N-[(4-fluorophenyl)methyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 9268623
N-(1-phenylethyl)-2-{[6-phenyl-4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}acetamide
CID 4389998
2-[(2E)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(1-phenylethyl)acetamide
CID 3157885
N-(2,6-difluorobenzyl)-2-(7-isopropyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868750
3-[2-(2-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-N-propan-2-ylpropanamide
CID 24711906
5-Ethyl-2-(4-fluorophenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one
CID 24715636
N-(2,6-difluorophenyl)methyl[(S)-4-oxo-1-thia-3a,7-diaza-3-indanyl]acetamide
CID 42478160
N-(4-fluorobenzyl)-2-(6-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 44044834
N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3-(methylthio)propanamide
CID 45178970
2-((4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 135561887
5-methyl-2-((S)-1-(4-fluorophenyl)ethylamino)thiazol-4(5H)-one
CID 135857024

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70836065) is 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide is CC1N=C(N)SC1C(=O)NCc1cc(F)cc(F)c1F.
What is the InChIKey of 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is KPKJDGMGPCVNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-5-10(20-12(16)18-5)11(19)17-4-6-2-7(13)3-8(14)9(6)15/h2-3,5,10H,4H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 303.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70836065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).