N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide

C22H23FN4O2S — CID 55851947

About N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 55851947) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
• PubChem CID: 55851947
• Molecular Formula: C22H23FN4O2S
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)c3ccc(NC(=O)NC(C)C)cc3)s2)cc1F
• InChI: InChI=1S/C22H23FN4O2S/c1-13(2)25-21(29)26-17-8-6-16(7-9-17)20(28)27-22-24-12-18(30-22)10-15-5-4-14(3)19(23)11-15/h4-9,11-13H,10H2,1-3H3,(H,24,27,28)(H2,25,26,29)
• InChIKey: VTLCBZZAYOZWDJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide?

The IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide (CID 55851947) is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide.

What is the SMILES notation for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide?

The canonical SMILES for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide is Cc1ccc(Cc2cnc(NC(=O)c3ccc(NC(=O)NC(C)C)cc3)s2)cc1F.

What is the InChIKey of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide?

The InChIKey is VTLCBZZAYOZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-13(2)25-21(29)26-17-8-6-16(7-9-17)20(28)27-22-24-12-18(30-22)10-15-5-4-14(3)19(23)11-15/h4-9,11-13H,10H2,1-3H3,(H,24,27,28)(H2,25,26,29).

What are the key properties of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide?

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 426.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 55851947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).