2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide

C20H16F3N3O2S — CID 55494134

IUPAC2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H16F3N3O2S/c21-13-5-3-12(4-6-13)17-11-29-20(25-17)26-18(27)2-1-9-24-19(28)15-8-7-14(22)10-16(15)23/h3-8,10-11H,1-2,9H2,(H,24,28)(H,25,26,27)
InChIKeyMMZFXVIQICTDIW-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.38
Rot. Bonds7

About 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide

2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide (PubChem CID 55494134) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
PubChem CID55494134
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H16F3N3O2S/c21-13-5-3-12(4-6-13)17-11-29-20(25-17)26-18(27)2-1-9-24-19(28)15-8-7-14(22)10-16(15)23/h3-8,10-11H,1-2,9H2,(H,24,28)(H,25,26,27)
InChIKeyMMZFXVIQICTDIW-UHFFFAOYSA-N
XLogP4.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657106
N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 25485702
N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30276571
2,4-difluoro-N-[3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 24597210
2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
CID 29370798
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24597218
2,4-difluoro-N-[2-oxo-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 55494609
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
4-bromo-2-fluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 26693919
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
2,4-difluoro-N-[3-oxo-3-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propylamino]propyl]benzamide
CID 56520163
2,4-difluoro-N-[4-oxo-4-[4-(1,3-thiazol-2-yl)anilino]butyl]benzamide
CID 24648849

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide (CID 55494134) is 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
The InChIKey is MMZFXVIQICTDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c21-13-5-3-12(4-6-13)17-11-29-20(25-17)26-18(27)2-1-9-24-19(28)15-8-7-14(22)10-16(15)23/h3-8,10-11H,1-2,9H2,(H,24,28)(H,25,26,27).
What are the key properties of 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide has a molecular weight of 419.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 55494134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).