(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

C27H28N2O4S — CID 41308318

About (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 41308318) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• PubChem CID: 41308318
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cccc(OCc4csc(C)n4)c3)CC2)cc1
• InChI: InChI=1S/C27H28N2O4S/c1-19-28-23(18-34-19)17-33-25-5-3-4-20(16-25)6-11-26(30)29-14-12-22(13-15-29)27(31)21-7-9-24(32-2)10-8-21/h3-11,16,18,22H,12-15,17H2,1-2H3/b11-6+
• InChIKey: GKEJITYRMMPSFG-IZZDOVSWSA-N
• XLogP: 5.17
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.17
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)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 41308318) is (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3cccc(OCc4csc(C)n4)c3)CC2)cc1.

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

The InChIKey is GKEJITYRMMPSFG-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-19-28-23(18-34-19)17-33-25-5-3-4-20(16-25)6-11-26(30)29-14-12-22(13-15-29)27(31)21-7-9-24(32-2)10-8-21/h3-11,16,18,22H,12-15,17H2,1-2H3/b11-6+.

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

(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 476.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 41308318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).