4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide

C26H28F2N4O3S — CID 44612575

IUPAC4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide
SMILESCN(c1sc(NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)nc1-c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C26H28F2N4O3S/c1-26(2,31-22(33)17-6-10-19(28)11-7-17)24(34)30-25-29-21(16-4-8-18(27)9-5-16)23(36-25)32(3)20-12-14-35-15-13-20/h4-11,20H,12-15H2,1-3H3,(H,31,33)(H,29,30,34)
InChIKeyQLQLRPBEDWTWTR-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.85
Rot. Bonds7

About 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide

4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide (PubChem CID 44612575) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide
PubChem CID44612575
Molecular FormulaC26H28F2N4O3S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide
SMILESCN(c1sc(NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)nc1-c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C26H28F2N4O3S/c1-26(2,31-22(33)17-6-10-19(28)11-7-17)24(34)30-25-29-21(16-4-8-18(27)9-5-16)23(36-25)32(3)20-12-14-35-15-13-20/h4-11,20H,12-15H2,1-3H3,(H,31,33)(H,29,30,34)
InChIKeyQLQLRPBEDWTWTR-UHFFFAOYSA-N
XLogP4.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide (CID 44612575) is 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide is CN(c1sc(NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)nc1-c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide?
The InChIKey is QLQLRPBEDWTWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-26(2,31-22(33)17-6-10-19(28)11-7-17)24(34)30-25-29-21(16-4-8-18(27)9-5-16)23(36-25)32(3)20-12-14-35-15-13-20/h4-11,20H,12-15H2,1-3H3,(H,31,33)(H,29,30,34).
What are the key properties of 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide?
4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide has a molecular weight of 514.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[[4-(4-fluorophenyl)-5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 44612575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).