N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide

C23H25N5O6S3 — CID 44956578

About N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide (PubChem CID 44956578) has the molecular formula C23H25N5O6S3 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
• PubChem CID: 44956578
• Molecular Formula: C23H25N5O6S3
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.10
• IUPAC Name: N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cc1
• InChI: InChI=1S/C23H25N5O6S3/c1-3-28(4-2)37(31,32)17-8-6-16(7-9-17)21(30)25-22-26-27-23(36-22)35-13-20(29)24-12-15-5-10-18-19(11-15)34-14-33-18/h5-11H,3-4,12-14H2,1-2H3,(H,24,29)(H,25,26,30)
• InChIKey: IYHIZRUPNIZXEE-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide?

The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide (CID 44956578) is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide.

What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide?

The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cc1.

What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide?

The InChIKey is IYHIZRUPNIZXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S3/c1-3-28(4-2)37(31,32)17-8-6-16(7-9-17)21(30)25-22-26-27-23(36-22)35-13-20(29)24-12-15-5-10-18-19(11-15)34-14-33-18/h5-11H,3-4,12-14H2,1-2H3,(H,24,29)(H,25,26,30).

What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide?

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 563.68 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 44956578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).