[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate

C25H25FN4O4S — CID 55751115

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 55751115) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
• PubChem CID: 55751115
• Molecular Formula: C25H25FN4O4S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.16
• IUPAC Name: [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
• SMILES: CC(=O)N(c1nc(C=CC(=O)Oc2ccc(N(C)C(=O)NC(C)C)cc2)cs1)c1ccccc1F
• InChI: InChI=1S/C25H25FN4O4S/c1-16(2)27-24(33)29(4)19-10-12-20(13-11-19)34-23(32)14-9-18-15-35-25(28-18)30(17(3)31)22-8-6-5-7-21(22)26/h5-16H,1-4H3,(H,27,33)
• InChIKey: MURMXNJLBNOZSV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?

The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate (CID 55751115) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate.

What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?

The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate is CC(=O)N(c1nc(C=CC(=O)Oc2ccc(N(C)C(=O)NC(C)C)cc2)cs1)c1ccccc1F.

What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?

The InChIKey is MURMXNJLBNOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-16(2)27-24(33)29(4)19-10-12-20(13-11-19)34-23(32)14-9-18-15-35-25(28-18)30(17(3)31)22-8-6-5-7-21(22)26/h5-16H,1-4H3,(H,27,33).

What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate?

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 496.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55751115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).