4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide

C15H17F4N5O2S — CID 129192374

IUPAC4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide
SMILESCC1C=C(Nc2cc(NC(CC(F)(F)F)C(N)=O)c(F)cc2C(N)=O)SN1
InChIInChI=1S/C15H17F4N5O2S/c1-6-2-12(27-24-6)23-9-4-10(8(16)3-7(9)13(20)25)22-11(14(21)26)5-15(17,18)19/h2-4,6,11,22-24H,5H2,1H3,(H2,20,25)(H2,21,26)
InChIKeyCYHQFIFEUKKQNU-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.04
Rot. Bonds7

About 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide

4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 129192374) has the molecular formula C15H17F4N5O2S and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide
PubChem CID129192374
Molecular FormulaC15H17F4N5O2S
Molecular Weight407.39 g/mol
Exact Mass407.10
IUPAC Name4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide
SMILESCC1C=C(Nc2cc(NC(CC(F)(F)F)C(N)=O)c(F)cc2C(N)=O)SN1
InChIInChI=1S/C15H17F4N5O2S/c1-6-2-12(27-24-6)23-9-4-10(8(16)3-7(9)13(20)25)22-11(14(21)26)5-15(17,18)19/h2-4,6,11,22-24H,5H2,1H3,(H2,20,25)(H2,21,26)
InChIKeyCYHQFIFEUKKQNU-UHFFFAOYSA-N
XLogP2.04
TPSA122.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide (CID 129192374) is 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide is CC1C=C(Nc2cc(NC(CC(F)(F)F)C(N)=O)c(F)cc2C(N)=O)SN1.
What is the InChIKey of 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is CYHQFIFEUKKQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N5O2S/c1-6-2-12(27-24-6)23-9-4-10(8(16)3-7(9)13(20)25)22-11(14(21)26)5-15(17,18)19/h2-4,6,11,22-24H,5H2,1H3,(H2,20,25)(H2,21,26).
What are the key properties of 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide?
4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 407.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-[(3-methyl-2,3-dihydro-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 129192374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).