4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide

C25H25FN4O3S — CID 38255152

About 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide

4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide (PubChem CID 38255152) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide.

Molecular Properties

• Compound Name: 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
• PubChem CID: 38255152
• Molecular Formula: C25H25FN4O3S
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.16
• IUPAC Name: 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
• SMILES: CC(=O)N(c1nc(/C=C/C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cs1)c1ccccc1F
• InChI: InChI=1S/C25H25FN4O3S/c1-16(31)30(21-8-6-5-7-20(21)26)24-28-19(15-34-24)13-14-22(32)27-18-11-9-17(10-12-18)23(33)29-25(2,3)4/h5-15H,1-4H3,(H,27,32)(H,29,33)/b14-13+
• InChIKey: OQLILZVRXCNPAL-BUHFOSPRSA-N
• XLogP: 5.15
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide?

The IUPAC name of 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide (CID 38255152) is 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide.

What is the SMILES notation for 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide?

The canonical SMILES for 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cs1)c1ccccc1F.

What is the InChIKey of 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide?

The InChIKey is OQLILZVRXCNPAL-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-16(31)30(21-8-6-5-7-20(21)26)24-28-19(15-34-24)13-14-22(32)27-18-11-9-17(10-12-18)23(33)29-25(2,3)4/h5-15H,1-4H3,(H,27,32)(H,29,33)/b14-13+.

What are the key properties of 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide?

4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide has a molecular weight of 480.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide is sourced from PubChem (CID 38255152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).