N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

C22H18Cl2N4O3S2 — CID 2413997

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide (PubChem CID 2413997) has the molecular formula C22H18Cl2N4O3S2 and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
• PubChem CID: 2413997
• Molecular Formula: C22H18Cl2N4O3S2
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.02
• IUPAC Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
• SMILES: Cc1noc(C)c1COc1cccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c1
• InChI: InChI=1S/C22H18Cl2N4O3S2/c1-12-16(13(2)31-28-12)10-30-15-6-3-5-14(9-15)20(29)25-21-26-27-22(33-21)32-11-17-18(23)7-4-8-19(17)24/h3-9H,10-11H2,1-2H3,(H,25,26,29)
• InChIKey: HCAVPEMNDXMHNG-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?

The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide (CID 2413997) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?

The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide is Cc1noc(C)c1COc1cccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c1.

What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?

The InChIKey is HCAVPEMNDXMHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S2/c1-12-16(13(2)31-28-12)10-30-15-6-3-5-14(9-15)20(29)25-21-26-27-22(33-21)32-11-17-18(23)7-4-8-19(17)24/h3-9H,10-11H2,1-2H3,(H,25,26,29).

What are the key properties of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide has a molecular weight of 521.45 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 2413997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).