N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide

C27H27FN6O3S — CID 169109197

About N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide

N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide (PubChem CID 169109197) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide
• PubChem CID: 169109197
• Molecular Formula: C27H27FN6O3S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide
• SMILES: C=CC(=O)N1CCOC=C1C(=O)NCCn1cnc(C=C)c1/C=C(\C)Nc1ncc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C27H27FN6O3S/c1-4-21-22(14-18(3)32-27-30-15-24(38-27)19-6-8-20(28)9-7-19)33(17-31-21)11-10-29-26(36)23-16-37-13-12-34(23)25(35)5-2/h4-9,14-17H,1-2,10-13H2,3H3,(H,29,36)(H,30,32)/b18-14+
• InChIKey: MTNQWZWIVKQURW-NBVRZTHBSA-N
• XLogP: 4.26
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide?

The IUPAC name of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide (CID 169109197) is N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide.

What is the SMILES notation for N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide?

The canonical SMILES for N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide is C=CC(=O)N1CCOC=C1C(=O)NCCn1cnc(C=C)c1/C=C(\C)Nc1ncc(-c2ccc(F)cc2)s1.

What is the InChIKey of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide?

The InChIKey is MTNQWZWIVKQURW-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-4-21-22(14-18(3)32-27-30-15-24(38-27)19-6-8-20(28)9-7-19)33(17-31-21)11-10-29-26(36)23-16-37-13-12-34(23)25(35)5-2/h4-9,14-17H,1-2,10-13H2,3H3,(H,29,36)(H,30,32)/b18-14+.

What are the key properties of N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide?

N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-ethenyl-5-[(E)-2-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]imidazol-1-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-oxazine-5-carboxamide is sourced from PubChem (CID 169109197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).