N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C26H26N2O4S — CID 55921963

About N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 55921963) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 55921963
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccc(C=CC(=O)NC(c3ccc4c(c3)OCCO4)C3CC3)cc2)cs1
• InChI: InChI=1S/C26H26N2O4S/c1-17-27-21(16-33-17)15-32-22-8-2-18(3-9-22)4-11-25(29)28-26(19-5-6-19)20-7-10-23-24(14-20)31-13-12-30-23/h2-4,7-11,14,16,19,26H,5-6,12-13,15H2,1H3,(H,28,29)
• InChIKey: BOBRDHQITVLARS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 55921963) is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(C=CC(=O)NC(c3ccc4c(c3)OCCO4)C3CC3)cc2)cs1.

What is the InChIKey of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is BOBRDHQITVLARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-17-27-21(16-33-17)15-32-22-8-2-18(3-9-22)4-11-25(29)28-26(19-5-6-19)20-7-10-23-24(14-20)31-13-12-30-23/h2-4,7-11,14,16,19,26H,5-6,12-13,15H2,1H3,(H,28,29).

What are the key properties of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 462.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 55921963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).