(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C26H29N3O3S — CID 19177014

About (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 19177014) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 19177014
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2nnc(C3CCCCC3)s2)ccc1OCc1ccccc1C
• InChI: InChI=1S/C26H29N3O3S/c1-18-8-6-7-11-21(18)17-32-22-14-12-19(16-23(22)31-2)13-15-24(30)27-26-29-28-25(33-26)20-9-4-3-5-10-20/h6-8,11-16,20H,3-5,9-10,17H2,1-2H3,(H,27,29,30)/b15-13+
• InChIKey: RRGRXRXYYYCXPM-FYWRMAATSA-N
• XLogP: 6.13
• TPSA: 73.34 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	463.60
LogP ≤ 5	6.13
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)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 19177014) is (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc(C3CCCCC3)s2)ccc1OCc1ccccc1C.

What is the InChIKey of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is RRGRXRXYYYCXPM-FYWRMAATSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-18-8-6-7-11-21(18)17-32-22-14-12-19(16-23(22)31-2)13-15-24(30)27-26-29-28-25(33-26)20-9-4-3-5-10-20/h6-8,11-16,20H,3-5,9-10,17H2,1-2H3,(H,27,29,30)/b15-13+.

What are the key properties of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?

(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 463.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 19177014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).