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

C17H22FN5O2S — CID 57334186

IUPAC4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2c(C(N)=O)ccc(N[C@H](CC(C)C)C(N)=O)c2F)sn1
InChIInChI=1S/C17H22FN5O2S/c1-8(2)6-12(17(20)25)21-11-5-4-10(16(19)24)15(14(11)18)22-13-7-9(3)23-26-13/h4-5,7-8,12,21-22H,6H2,1-3H3,(H2,19,24)(H2,20,25)/t12-/m1/s1
InChIKeyDGPRDFFGZCVSEB-GFCCVEGCSA-N
MW379.46 g/mol
LogP2.75
Rot. Bonds8

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

4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 57334186) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID57334186
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2c(C(N)=O)ccc(N[C@H](CC(C)C)C(N)=O)c2F)sn1
InChIInChI=1S/C17H22FN5O2S/c1-8(2)6-12(17(20)25)21-11-5-4-10(16(19)24)15(14(11)18)22-13-7-9(3)23-26-13/h4-5,7-8,12,21-22H,6H2,1-3H3,(H2,19,24)(H2,20,25)/t12-/m1/s1
InChIKeyDGPRDFFGZCVSEB-GFCCVEGCSA-N
XLogP2.75
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;hydrochloride
CID 118723694
N-(2-((3-methylisothiazol-5-yl)amino)-2-oxoethyl)benzamide
CID 45505523
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-[[(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
(R)-2-(4-cyano-2-fluoro-5-(3-methylisothiazol-5-ylamino)phenylamino)-3-cyclopropylpropanamide
CID 67508416
2-[4-Cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-3-cyclopropylpropanamide
CID 67508417
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)-2-(4-cyano-2-fluoro-5-(3-methylisothiazol-5-ylamino)phenylamino)-4-methylpentanamide
CID 67508594
2-[4-Cyano-2-fluoro-5-[(3-methyl-1,2-thiazol-5-yl)amino]anilino]-4-methylpentanamide
CID 67508596
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 57334186) is 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2c(C(N)=O)ccc(N[C@H](CC(C)C)C(N)=O)c2F)sn1.
What is the InChIKey of 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is DGPRDFFGZCVSEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c1-8(2)6-12(17(20)25)21-11-5-4-10(16(19)24)15(14(11)18)22-13-7-9(3)23-26-13/h4-5,7-8,12,21-22H,6H2,1-3H3,(H2,19,24)(H2,20,25)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 379.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 57334186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).