N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C25H22N4O5S2 — CID 3916597

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 3916597) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 3916597
• Molecular Formula: C25H22N4O5S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.10
• IUPAC Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1
• InChI: InChI=1S/C25H22N4O5S2/c1-16-7-10-19(11-8-16)36(31,32)29-20(13-17-5-3-2-4-6-17)23(30)26-25-28-27-24(35-25)18-9-12-21-22(14-18)34-15-33-21/h2-12,14,20,29H,13,15H2,1H3,(H,26,28,30)
• InChIKey: BQUXSTXFWYFCND-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 3916597) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)s2)cc1.

What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is BQUXSTXFWYFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-16-7-10-19(11-8-16)36(31,32)29-20(13-17-5-3-2-4-6-17)23(30)26-25-28-27-24(35-25)18-9-12-21-22(14-18)34-15-33-21/h2-12,14,20,29H,13,15H2,1H3,(H,26,28,30).

What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 522.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 3916597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).