N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C23H24N4O5S2 — CID 50816573

About N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816573) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 50816573
• Molecular Formula: C23H24N4O5S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCc1ccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)cc1
• InChI: InChI=1S/C23H24N4O5S2/c1-2-15-5-8-18(9-6-15)34(29,30)27-11-3-4-16(13-27)22-25-26-23(33-22)21(28)24-17-7-10-19-20(12-17)32-14-31-19/h5-10,12,16H,2-4,11,13-14H2,1H3,(H,24,28)
• InChIKey: KSMYNTTUJURUJM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50816573) is N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is KSMYNTTUJURUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-2-15-5-8-18(9-6-15)34(29,30)27-11-3-4-16(13-27)22-25-26-23(33-22)21(28)24-17-7-10-19-20(12-17)32-14-31-19/h5-10,12,16H,2-4,11,13-14H2,1H3,(H,24,28).

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).