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

C21H22FN5O4S2 — CID 57335687

IUPAC4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3ccc(S(C)(=O)=O)cc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C21H22FN5O4S2/c1-11-7-19(32-27-11)26-16-10-17(15(22)9-14(16)20(23)28)25-18(21(24)29)8-12-3-5-13(6-4-12)33(2,30)31/h3-7,9-10,18,25-26H,8H2,1-2H3,(H2,23,28)(H2,24,29)/t18-/m1/s1
InChIKeyJIWALQIRTXWJBX-GOSISDBHSA-N
MW491.57 g/mol
LogP2.35
Rot. Bonds9

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

4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 57335687) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID57335687
Molecular FormulaC21H22FN5O4S2
Molecular Weight491.57 g/mol
Exact Mass491.11
IUPAC Name4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3ccc(S(C)(=O)=O)cc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C21H22FN5O4S2/c1-11-7-19(32-27-11)26-16-10-17(15(22)9-14(16)20(23)28)25-18(21(24)29)8-12-3-5-13(6-4-12)33(2,30)31/h3-7,9-10,18,25-26H,8H2,1-2H3,(H2,23,28)(H2,24,29)/t18-/m1/s1
InChIKeyJIWALQIRTXWJBX-GOSISDBHSA-N
XLogP2.35
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-4-(1-amino-4-methyl-1-oxopentan-2-ylamino)-3-fluoro-2-(3-methylisothiazol-5-ylamino)benzamide
CID 57334186
4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 57334187
4-[[(2R)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 57334188
4-[(1-Amino-1-oxo-3-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67508568
(R)-4-(1-amino-4-methyl-1-oxopentan-2-ylamino)-2-fluoro-6-(3-methylisothiazol-5-ylamino)benzamide
CID 67508664
4-[(1-Amino-4-methyl-1-oxopentan-2-yl)amino]-2-fluoro-6-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67508668
4-[[(2R)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509539
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
4-[(5-Amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509743
4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509768
4-[(1-Amino-3-cyclopropyl-1-oxopropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509776
4-[Amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67509840

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 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) is 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N[C@H](Cc3ccc(S(C)(=O)=O)cc3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is JIWALQIRTXWJBX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c1-11-7-19(32-27-11)26-16-10-17(15(22)9-14(16)20(23)28)25-18(21(24)29)8-12-3-5-13(6-4-12)33(2,30)31/h3-7,9-10,18,25-26H,8H2,1-2H3,(H2,23,28)(H2,24,29)/t18-/m1/s1.
What are the key properties of 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 491.57 g/mol, XLogP of 2.35, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-amino-3-(4-methylsulfonylphenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 57335687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).