(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H22N4O4S3 — CID 100694068

About (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100694068) has the molecular formula C25H22N4O4S3 and a molecular weight of 538.68 g/mol. Its IUPAC name is (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100694068
• Molecular Formula: C25H22N4O4S3
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.08
• IUPAC Name: (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
• InChI: InChI=1S/C25H22N4O4S3/c30-23(26-24-27-28-25(35-24)34-16-18-9-3-1-4-10-18)22-15-29(20-13-7-8-14-21(20)33-22)36(31,32)17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,27,30)/t22-/m1/s1
• InChIKey: OVAXFWZRVNIFFE-JOCHJYFZSA-N
• XLogP: 4.57
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	4.57
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 (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100694068) is (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.

What is the InChIKey of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is OVAXFWZRVNIFFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N4O4S3/c30-23(26-24-27-28-25(35-24)34-16-18-9-3-1-4-10-18)22-15-29(20-13-7-8-14-21(20)33-22)36(31,32)17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,26,27,30)/t22-/m1/s1.

What are the key properties of (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100694068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).