N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H24N4O5S3 — CID 133161757

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133161757) has the molecular formula C26H24N4O5S3 and a molecular weight of 568.70 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133161757
• Molecular Formula: C26H24N4O5S3
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.09
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)Nc3nnc(SCc4ccccc4)s3)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C26H24N4O5S3/c1-17-8-13-22-21(14-17)30(38(32,33)20-11-9-19(34-2)10-12-20)15-23(35-22)24(31)27-25-28-29-26(37-25)36-16-18-6-4-3-5-7-18/h3-14,23H,15-16H2,1-2H3,(H,27,28,31)
• InChIKey: XRUKMZVJVNREHP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133161757) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)Nc3nnc(SCc4ccccc4)s3)Oc3ccc(C)cc32)cc1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is XRUKMZVJVNREHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S3/c1-17-8-13-22-21(14-17)30(38(32,33)20-11-9-19(34-2)10-12-20)15-23(35-22)24(31)27-25-28-29-26(37-25)36-16-18-6-4-3-5-7-18/h3-14,23H,15-16H2,1-2H3,(H,27,28,31).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133161757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).