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

C17H22FN5O2S — CID 67509743

IUPAC4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(NC(C)CC(C)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C17H22FN5O2S/c1-8(16(19)24)4-9(2)21-14-7-13(11(17(20)25)6-12(14)18)22-15-5-10(3)23-26-15/h5-9,21-22H,4H2,1-3H3,(H2,19,24)(H2,20,25)
InChIKeyZRKNOVCTGZFHAH-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.75
Rot. Bonds8

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

4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 67509743) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID67509743
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(NC(C)CC(C)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C17H22FN5O2S/c1-8(16(19)24)4-9(2)21-14-7-13(11(17(20)25)6-12(14)18)22-15-5-10(3)23-26-15/h5-9,21-22H,4H2,1-3H3,(H2,19,24)(H2,20,25)
InChIKeyZRKNOVCTGZFHAH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 67509743) is 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(NC(C)CC(C)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is ZRKNOVCTGZFHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c1-8(16(19)24)4-9(2)21-14-7-13(11(17(20)25)6-12(14)18)22-15-5-10(3)23-26-15/h5-9,21-22H,4H2,1-3H3,(H2,19,24)(H2,20,25).
What are the key properties of 4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-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-[(5-amino-4-methyl-5-oxopentan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 67509743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).