(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide

C22H24N4O6S2 — CID 93075597

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 93075597) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
• PubChem CID: 93075597
• Molecular Formula: C22H24N4O6S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.11
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
• SMILES: Cc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c(C)s2)no1
• InChI: InChI=1S/C22H24N4O6S2/c1-13-20(9-19(33-13)21-24-14(2)32-25-21)34(28,29)26-7-3-4-16(11-26)22(27)23-10-15-5-6-17-18(8-15)31-12-30-17/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,23,27)/t16-/m0/s1
• InChIKey: ZPJZZWMTFNSYNL-INIZCTEOSA-N
• XLogP: 2.86
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide (CID 93075597) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide is Cc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc5c(c4)OCO5)C3)c(C)s2)no1.

What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide?

The InChIKey is ZPJZZWMTFNSYNL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-13-20(9-19(33-13)21-24-14(2)32-25-21)34(28,29)26-7-3-4-16(11-26)22(27)23-10-15-5-6-17-18(8-15)31-12-30-17/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,23,27)/t16-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide?

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 93075597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).