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

C24H26N4O5S2 — CID 50816572

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

N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50816572) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 50816572
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(C)c1ccc(S(=O)(=O)N2CCCC(c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)cc1
• InChI: InChI=1S/C24H26N4O5S2/c1-15(2)16-5-8-19(9-6-16)35(30,31)28-11-3-4-17(13-28)23-26-27-24(34-23)22(29)25-18-7-10-20-21(12-18)33-14-32-20/h5-10,12,15,17H,3-4,11,13-14H2,1-2H3,(H,25,29)
• InChIKey: ABCKPZBKBUOBFT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.21
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-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 50816572) is N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)c1ccc(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-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is ABCKPZBKBUOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-15(2)16-5-8-19(9-6-16)35(30,31)28-11-3-4-17(13-28)23-26-27-24(34-23)22(29)25-18-7-10-20-21(12-18)33-14-32-20/h5-10,12,15,17H,3-4,11,13-14H2,1-2H3,(H,25,29).

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

N-(1,3-benzodioxol-5-yl)-5-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 4.21, 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-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50816572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).