N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C24H26N4O5S2 — CID 95071462

About N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071462) 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-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95071462
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(C)Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
• InChI: InChI=1S/C24H26N4O5S2/c1-15(2)12-16-5-8-18(9-6-16)35(30,31)28-11-3-4-19(28)23-26-27-24(34-23)22(29)25-17-7-10-20-21(13-17)33-14-32-20/h5-10,13,15,19H,3-4,11-12,14H2,1-2H3,(H,25,29)/t19-/m0/s1
• InChIKey: FVIQUEKSGVHHHC-IBGZPJMESA-N
• XLogP: 4.24
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.24
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-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071462) is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is FVIQUEKSGVHHHC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-15(2)12-16-5-8-18(9-6-16)35(30,31)28-11-3-4-19(28)23-26-27-24(34-23)22(29)25-17-7-10-20-21(13-17)33-14-32-20/h5-10,13,15,19H,3-4,11-12,14H2,1-2H3,(H,25,29)/t19-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 4.24, 7 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-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).