(2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

C22H23ClN4O5S3 — CID 2556147

About (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

(2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (PubChem CID 2556147) has the molecular formula C22H23ClN4O5S3 and a molecular weight of 555.10 g/mol. Its IUPAC name is (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
• PubChem CID: 2556147
• Molecular Formula: C22H23ClN4O5S3
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.05
• IUPAC Name: (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
• SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C22H23ClN4O5S3/c1-13(2)19(27-35(29,30)16-7-8-17-18(11-16)32-10-9-31-17)20(28)24-21-25-26-22(34-21)33-12-14-3-5-15(23)6-4-14/h3-8,11,13,19,27H,9-10,12H2,1-2H3,(H,24,25,28)/t19-/m0/s1
• InChIKey: WTORAMQXUMTVMP-IBGZPJMESA-N
• XLogP: 4.20
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
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 (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?

The IUPAC name of (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (CID 2556147) is (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?

The canonical SMILES for (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?

The InChIKey is WTORAMQXUMTVMP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O5S3/c1-13(2)19(27-35(29,30)16-7-8-17-18(11-16)32-10-9-31-17)20(28)24-21-25-26-22(34-21)33-12-14-3-5-15(23)6-4-14/h3-8,11,13,19,27H,9-10,12H2,1-2H3,(H,24,25,28)/t19-/m0/s1.

What are the key properties of (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?

(2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 555.10 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 2556147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).