N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide

C25H25N3O3S — CID 24612754

About N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 24612754) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 24612754
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cs1
• InChI: InChI=1S/C25H25N3O3S/c1-17-27-22(16-32-17)15-31-23-8-3-2-6-19(23)11-12-24(29)26-14-18-5-4-7-21(13-18)28-25(30)20-9-10-20/h2-8,11-13,16,20H,9-10,14-15H2,1H3,(H,26,29)(H,28,30)/b12-11+
• InChIKey: JSNVGOKKYGXASZ-VAWYXSNFSA-N
• XLogP: 4.71
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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 N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 24612754) is N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide is Cc1nc(COc2ccccc2/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cs1.

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

The InChIKey is JSNVGOKKYGXASZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-27-22(16-32-17)15-31-23-8-3-2-6-19(23)11-12-24(29)26-14-18-5-4-7-21(13-18)28-25(30)20-9-10-20/h2-8,11-13,16,20H,9-10,14-15H2,1H3,(H,26,29)(H,28,30)/b12-11+.

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

N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 24612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).