N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide

C20H21N3O2S2 — CID 18864357

About N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide

N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 18864357) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 18864357
• Molecular Formula: C20H21N3O2S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.11
• IUPAC Name: N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
• SMILES: Cc1ccccc1CSc1nnc(NC(=O)c2ccc(OC(C)C)cc2)s1
• InChI: InChI=1S/C20H21N3O2S2/c1-13(2)25-17-10-8-15(9-11-17)18(24)21-19-22-23-20(27-19)26-12-16-7-5-4-6-14(16)3/h4-11,13H,12H2,1-3H3,(H,21,22,24)
• InChIKey: GRPCNHJUJPKQCZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (CID 18864357) is N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is Cc1ccccc1CSc1nnc(NC(=O)c2ccc(OC(C)C)cc2)s1.

What is the InChIKey of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is GRPCNHJUJPKQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13(2)25-17-10-8-15(9-11-17)18(24)21-19-22-23-20(27-19)26-12-16-7-5-4-6-14(16)3/h4-11,13H,12H2,1-3H3,(H,21,22,24).

What are the key properties of N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?

N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 399.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 18864357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).