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

C20H19F2N5O2S — CID 67509547

IUPAC4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(NC(Cc3cccc(F)c3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H19F2N5O2S/c1-10-5-18(30-27-10)26-15-9-16(14(22)8-13(15)19(23)28)25-17(20(24)29)7-11-3-2-4-12(21)6-11/h2-6,8-9,17,25-26H,7H2,1H3,(H2,23,28)(H2,24,29)
InChIKeyOOSUGMUHOMJZPD-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.08
Rot. Bonds8

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

4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 67509547) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID67509547
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(NC(Cc3cccc(F)c3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H19F2N5O2S/c1-10-5-18(30-27-10)26-15-9-16(14(22)8-13(15)19(23)28)25-17(20(24)29)7-11-3-2-4-12(21)6-11/h2-6,8-9,17,25-26H,7H2,1H3,(H2,23,28)(H2,24,29)
InChIKeyOOSUGMUHOMJZPD-UHFFFAOYSA-N
XLogP3.08
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R)-1-amino-3-(2-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67514822
4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 57335687
4-[[(2R)-1-amino-1-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67510735
4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-4-ylphenyl)propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide;(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-3-(4-pyridin-4-ylphenyl)propanamide;(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-(4-pyridin-4-ylphenyl)propanamide;hydrogen peroxide;3-methyl-1,2-thiazol-5-amine
CID 159901898
(2R)-2-[4-cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-pyridin-2-ylpropanamide
CID 67508724
5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 134327337
4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 129192269
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
2-[4-cyano-3-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide
CID 67510115
2-(3-aminobut-2-enethioylamino)-4-[[(2R)-1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]amino]-5-fluorobenzamide
CID 163687131
4-[(2-amino-3-methoxypropyl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509103
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961

Frequently Asked Questions

What is the IUPAC name of 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 67509547) is 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(NC(Cc3cccc(F)c3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is OOSUGMUHOMJZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-10-5-18(30-27-10)26-15-9-16(14(22)8-13(15)19(23)28)25-17(20(24)29)7-11-3-2-4-12(21)6-11/h2-6,8-9,17,25-26H,7H2,1H3,(H2,23,28)(H2,24,29).
What are the key properties of 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 431.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 67509547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).