N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide

C23H23ClN4O3 — CID 72962930

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 72962930) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide
• PubChem CID: 72962930
• Molecular Formula: C23H23ClN4O3
• Molecular Weight: 438.92 g/mol
• Exact Mass: 438.15
• IUPAC Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)C=Cc3ccccc3Cl)cc2)no1
• InChI: InChI=1S/C23H23ClN4O3/c1-23(2,3)19-14-20(28-31-19)27-22(30)26-17-11-9-16(10-12-17)25-21(29)13-8-15-6-4-5-7-18(15)24/h4-14H,1-3H3,(H,25,29)(H2,26,27,28,30)
• InChIKey: YTFFFEKNCCKOCX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide?

The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide (CID 72962930) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide.

What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide?

The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)C=Cc3ccccc3Cl)cc2)no1.

What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide?

The InChIKey is YTFFFEKNCCKOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-23(2,3)19-14-20(28-31-19)27-22(30)26-17-11-9-16(10-12-17)25-21(29)13-8-15-6-4-5-7-18(15)24/h4-14H,1-3H3,(H,25,29)(H2,26,27,28,30).

What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide?

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 438.92 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 72962930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).