(2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H24N4O4S3 — CID 125052132

About (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125052132) has the molecular formula C22H24N4O4S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125052132
• Molecular Formula: C22H24N4O4S3
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.10
• IUPAC Name: (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1nnc(SCC(C)C)s1)O2
• InChI: InChI=1S/C22H24N4O4S3/c1-14(2)13-31-22-25-24-21(32-22)23-20(27)19-12-26(17-11-15(3)9-10-18(17)30-19)33(28,29)16-7-5-4-6-8-16/h4-11,14,19H,12-13H2,1-3H3,(H,23,24,27)/t19-/m1/s1
• InChIKey: AEWUIAMHUGZKHJ-LJQANCHMSA-N
• XLogP: 4.19
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.19
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)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125052132) is (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1nnc(SCC(C)C)s1)O2.

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

The InChIKey is AEWUIAMHUGZKHJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N4O4S3/c1-14(2)13-31-22-25-24-21(32-22)23-20(27)19-12-26(17-11-15(3)9-10-18(17)30-19)33(28,29)16-7-5-4-6-8-16/h4-11,14,19H,12-13H2,1-3H3,(H,23,24,27)/t19-/m1/s1.

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

(2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125052132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).