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

C24H29N3O4S — CID 55520303

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

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55520303) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 55520303
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)N2CCCC(C(=O)N3CCOCC3)C2)cs1
• InChI: InChI=1S/C24H29N3O4S/c1-18-25-21(17-32-18)16-31-22-7-3-2-5-19(22)8-9-23(28)27-10-4-6-20(15-27)24(29)26-11-13-30-14-12-26/h2-3,5,7-9,17,20H,4,6,10-16H2,1H3/b9-8+
• InChIKey: JHTVPKYLAIYJHY-CMDGGOBGSA-N
• XLogP: 3.14
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	3.14
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)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 55520303) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one is Cc1nc(COc2ccccc2/C=C/C(=O)N2CCCC(C(=O)N3CCOCC3)C2)cs1.

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

The InChIKey is JHTVPKYLAIYJHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18-25-21(17-32-18)16-31-22-7-3-2-5-19(22)8-9-23(28)27-10-4-6-20(15-27)24(29)26-11-13-30-14-12-26/h2-3,5,7-9,17,20H,4,6,10-16H2,1H3/b9-8+.

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

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.58 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55520303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).