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

C20H20FN5O2S — CID 57334187

IUPAC4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3ccccc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H20FN5O2S/c1-11-7-18(29-26-11)25-15-10-16(14(21)9-13(15)19(22)27)24-17(20(23)28)8-12-5-3-2-4-6-12/h2-7,9-10,17,24-25H,8H2,1H3,(H2,22,27)(H2,23,28)/t17-/m1/s1
InChIKeyCMKWTSXKUWJUPF-QGZVFWFLSA-N
MW413.48 g/mol
LogP2.94
Rot. Bonds8

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

4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 57334187) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID57334187
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](Cc3ccccc3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H20FN5O2S/c1-11-7-18(29-26-11)25-15-10-16(14(21)9-13(15)19(22)27)24-17(20(23)28)8-12-5-3-2-4-6-12/h2-7,9-10,17,24-25H,8H2,1H3,(H2,22,27)(H2,23,28)/t17-/m1/s1
InChIKeyCMKWTSXKUWJUPF-QGZVFWFLSA-N
XLogP2.94
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 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) is 4-[[(2R)-1-amino-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N[C@H](Cc3ccccc3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is CMKWTSXKUWJUPF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-11-7-18(29-26-11)25-15-10-16(14(21)9-13(15)19(22)27)24-17(20(23)28)8-12-5-3-2-4-6-12/h2-7,9-10,17,24-25H,8H2,1H3,(H2,22,27)(H2,23,28)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 413.48 g/mol, XLogP of 2.94, 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-1-oxo-3-phenylpropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 57334187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).