(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C27H32N4O4 — CID 55359320

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 55359320) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 55359320
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C27H32N4O4/c1-19-22(20(2)35-29-19)18-34-25-11-9-21(17-26(25)33-4)10-12-27(32)28-23-7-5-6-8-24(23)31-15-13-30(3)14-16-31/h5-12,17H,13-16,18H2,1-4H3,(H,28,32)/b12-10+
• InChIKey: MOUHFACACYWOMR-ZRDIBKRKSA-N
• XLogP: 4.28
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 55359320) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is MOUHFACACYWOMR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-19-22(20(2)35-29-19)18-34-25-11-9-21(17-26(25)33-4)10-12-27(32)28-23-7-5-6-8-24(23)31-15-13-30(3)14-16-31/h5-12,17H,13-16,18H2,1-4H3,(H,28,32)/b12-10+.

What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 476.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55359320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).