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

C22H22N4O5S2 — CID 94089204

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

N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94089204) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94089204
• Molecular Formula: C22H22N4O5S2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)c1nnc([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)s1
• InChI: InChI=1S/C22H22N4O5S2/c27-20(23-17-8-9-18-19(11-17)31-14-30-18)22-25-24-21(32-22)16-7-4-10-26(12-16)33(28,29)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-14H2,(H,23,27)/t16-/m0/s1
• InChIKey: BXRBTLJGNZUAAY-INIZCTEOSA-N
• XLogP: 3.23
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.23
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-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94089204) is N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)s1.

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

The InChIKey is BXRBTLJGNZUAAY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c27-20(23-17-8-9-18-19(11-17)31-14-30-18)22-25-24-21(32-22)16-7-4-10-26(12-16)33(28,29)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-14H2,(H,23,27)/t16-/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.23, 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-[(3S)-1-benzylsulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94089204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).