(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C27H31N3O2S — CID 55963725

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

(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 55963725) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 55963725
• Molecular Formula: C27H31N3O2S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.21
• IUPAC Name: (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1cccc(CN2CCC(NC(=O)/C=C/c3ccccc3OCc3csc(C)n3)CC2)c1
• InChI: InChI=1S/C27H31N3O2S/c1-20-6-5-7-22(16-20)17-30-14-12-24(13-15-30)29-27(31)11-10-23-8-3-4-9-26(23)32-18-25-19-33-21(2)28-25/h3-11,16,19,24H,12-15,17-18H2,1-2H3,(H,29,31)/b11-10+
• InChIKey: WTHZXBAAPOQDAG-ZHACJKMWSA-N
• XLogP: 5.13
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 55963725) is (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1cccc(CN2CCC(NC(=O)/C=C/c3ccccc3OCc3csc(C)n3)CC2)c1.

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

The InChIKey is WTHZXBAAPOQDAG-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-20-6-5-7-22(16-20)17-30-14-12-24(13-15-30)29-27(31)11-10-23-8-3-4-9-26(23)32-18-25-19-33-21(2)28-25/h3-11,16,19,24H,12-15,17-18H2,1-2H3,(H,29,31)/b11-10+.

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

(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 461.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 55963725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).