(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide

C28H27N3O3S — CID 46463413

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

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide (PubChem CID 46463413) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide
• PubChem CID: 46463413
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)NC(C)c2ccc(OCc3cccnc3)cc2)cs1
• InChI: InChI=1S/C28H27N3O3S/c1-20(23-9-12-26(13-10-23)33-17-22-6-5-15-29-16-22)30-28(32)14-11-24-7-3-4-8-27(24)34-18-25-19-35-21(2)31-25/h3-16,19-20H,17-18H2,1-2H3,(H,30,32)/b14-11+
• InChIKey: NECWUCFQZMDAIX-SDNWHVSQSA-N
• XLogP: 5.90
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.90
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 (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide (CID 46463413) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)NC(C)c2ccc(OCc3cccnc3)cc2)cs1.

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

The InChIKey is NECWUCFQZMDAIX-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-20(23-9-12-26(13-10-23)33-17-22-6-5-15-29-16-22)30-28(32)14-11-24-7-3-4-8-27(24)34-18-25-19-35-21(2)31-25/h3-16,19-20H,17-18H2,1-2H3,(H,30,32)/b14-11+.

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

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide has a molecular weight of 485.61 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 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]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 46463413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).