4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N4O4S3 — CID 133199392

About 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133199392) has the molecular formula C21H22N4O4S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133199392
• Molecular Formula: C21H22N4O4S3
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.08
• IUPAC Name: 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)Nc1nnc(SC(C)C)s1)O2
• InChI: InChI=1S/C21H22N4O4S3/c1-13(2)30-21-24-23-20(31-21)22-19(26)18-12-25(16-11-14(3)9-10-17(16)29-18)32(27,28)15-7-5-4-6-8-15/h4-11,13,18H,12H2,1-3H3,(H,22,23,26)
• InChIKey: KFRMILBMYHSTHO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.94
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 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133199392) is 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)Nc1nnc(SC(C)C)s1)O2.

What is the InChIKey of 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is KFRMILBMYHSTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S3/c1-13(2)30-21-24-23-20(31-21)22-19(26)18-12-25(16-11-14(3)9-10-17(16)29-18)32(27,28)15-7-5-4-6-8-15/h4-11,13,18H,12H2,1-3H3,(H,22,23,26).

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

4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133199392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).