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

C20H20FN5O2S — CID 67509840

IUPAC4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N(N)C(C)C(=O)c3ccccc3)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H20FN5O2S/c1-11-8-18(29-25-11)24-16-10-17(15(21)9-14(16)20(22)28)26(23)12(2)19(27)13-6-4-3-5-7-13/h3-10,12,24H,23H2,1-2H3,(H2,22,28)
InChIKeySPSWXUBEEYVSQS-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.38
Rot. Bonds7

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

4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 67509840) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID67509840
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N(N)C(C)C(=O)c3ccccc3)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C20H20FN5O2S/c1-11-8-18(29-25-11)24-16-10-17(15(21)9-14(16)20(22)28)26(23)12(2)19(27)13-6-4-3-5-7-13/h3-10,12,24H,23H2,1-2H3,(H2,22,28)
InChIKeySPSWXUBEEYVSQS-UHFFFAOYSA-N
XLogP3.38
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 67509840) is 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N(N)C(C)C(=O)c3ccccc3)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is SPSWXUBEEYVSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-11-8-18(29-25-11)24-16-10-17(15(21)9-14(16)20(22)28)26(23)12(2)19(27)13-6-4-3-5-7-13/h3-10,12,24H,23H2,1-2H3,(H2,22,28).
What are the key properties of 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[amino-(1-oxo-1-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 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(1-oxo-1-phenylpropan-2-yl)amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 67509840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).