3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile

C23H28N4O2S — CID 56532476

About 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile

3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile (PubChem CID 56532476) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile
• PubChem CID: 56532476
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile
• SMILES: Cc1nc(COc2ccc(/C=C/C(=O)N3CCN(C(C#N)C(C)C)CC3)cc2)cs1
• InChI: InChI=1S/C23H28N4O2S/c1-17(2)22(14-24)26-10-12-27(13-11-26)23(28)9-6-19-4-7-21(8-5-19)29-15-20-16-30-18(3)25-20/h4-9,16-17,22H,10-13,15H2,1-3H3/b9-6+
• InChIKey: WSPVXCVIJFSOSB-RMKNXTFCSA-N
• XLogP: 3.74
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	3.74
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 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile?

The IUPAC name of 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile (CID 56532476) is 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile.

What is the SMILES notation for 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile?

The canonical SMILES for 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile is Cc1nc(COc2ccc(/C=C/C(=O)N3CCN(C(C#N)C(C)C)CC3)cc2)cs1.

What is the InChIKey of 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile?

The InChIKey is WSPVXCVIJFSOSB-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17(2)22(14-24)26-10-12-27(13-11-26)23(28)9-6-19-4-7-21(8-5-19)29-15-20-16-30-18(3)25-20/h4-9,16-17,22H,10-13,15H2,1-3H3/b9-6+.

What are the key properties of 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile?

3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile has a molecular weight of 424.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[4-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56532476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).