3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H22ClN3O3S — CID 1194470

About 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 1194470) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 1194470
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCCc1nnc(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)s1
• InChI: InChI=1S/C22H22ClN3O3S/c1-3-4-21-25-26-22(30-21)24-20(27)12-8-15-7-11-18(19(13-15)28-2)29-14-16-5-9-17(23)10-6-16/h5-13H,3-4,14H2,1-2H3,(H,24,26,27)
• InChIKey: YLOPNJXMUQMUHP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	5.38
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 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 1194470) is 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)s1.

What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is YLOPNJXMUQMUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-3-4-21-25-26-22(30-21)24-20(27)12-8-15-7-11-18(19(13-15)28-2)29-14-16-5-9-17(23)10-6-16/h5-13H,3-4,14H2,1-2H3,(H,24,26,27).

What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 443.96 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1194470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).