(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C27H28N4O2S — CID 26116522

About (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 26116522) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 26116522
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccc(/C=C/C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)cc2)cs1
• InChI: InChI=1S/C27H28N4O2S/c1-19-26(20(2)31(29-19)24-8-6-5-7-9-24)16-30(4)27(32)15-12-22-10-13-25(14-11-22)33-17-23-18-34-21(3)28-23/h5-15,18H,16-17H2,1-4H3/b15-12+
• InChIKey: CXVGMDJMPBIUIT-NTCAYCPXSA-N
• XLogP: 5.50
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 26116522) is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(/C=C/C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)cc2)cs1.

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

The InChIKey is CXVGMDJMPBIUIT-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-19-26(20(2)31(29-19)24-8-6-5-7-9-24)16-30(4)27(32)15-12-22-10-13-25(14-11-22)33-17-23-18-34-21(3)28-23/h5-15,18H,16-17H2,1-4H3/b15-12+.

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

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 472.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 26116522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).