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

C24H28N4O4S3 — CID 133166389

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

4-(benzenesulfonyl)-6-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133166389) has the molecular formula C24H28N4O4S3 and a molecular weight of 532.71 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-tert-butyl-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-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133166389
• Molecular Formula: C24H28N4O4S3
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-(benzenesulfonyl)-6-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)Sc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)s1
• InChI: InChI=1S/C24H28N4O4S3/c1-15(2)33-23-27-26-22(34-23)25-21(29)20-14-28(35(30,31)17-9-7-6-8-10-17)18-13-16(24(3,4)5)11-12-19(18)32-20/h6-13,15,20H,14H2,1-5H3,(H,25,26,29)
• InChIKey: DDQITIRKDFIDEW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	4.93
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-tert-butyl-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-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133166389) is 4-(benzenesulfonyl)-6-tert-butyl-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-tert-butyl-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-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)Sc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(C(C)(C)C)ccc3O2)s1.

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

The InChIKey is DDQITIRKDFIDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S3/c1-15(2)33-23-27-26-22(34-23)25-21(29)20-14-28(35(30,31)17-9-7-6-8-10-17)18-13-16(24(3,4)5)11-12-19(18)32-20/h6-13,15,20H,14H2,1-5H3,(H,25,26,29).

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

4-(benzenesulfonyl)-6-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 532.71 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-6-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133166389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).