(3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C22H25FN4O4S2 — CID 93075482

About (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

(3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 93075482) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 93075482
• Molecular Formula: C22H25FN4O4S2
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.13
• IUPAC Name: (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
• SMILES: CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c(C)s2)no1
• InChI: InChI=1S/C22H25FN4O4S2/c1-3-20-25-21(26-31-20)18-11-19(14(2)32-18)33(29,30)27-10-4-5-16(13-27)22(28)24-12-15-6-8-17(23)9-7-15/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,24,28)/t16-/m0/s1
• InChIKey: MRZQJTWNHOVPKX-INIZCTEOSA-N
• XLogP: 3.53
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 93075482) is (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c(C)s2)no1.

What is the InChIKey of (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

The InChIKey is MRZQJTWNHOVPKX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c1-3-20-25-21(26-31-20)18-11-19(14(2)32-18)33(29,30)27-10-4-5-16(13-27)22(28)24-12-15-6-8-17(23)9-7-15/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,24,28)/t16-/m0/s1.

What are the key properties of (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

(3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93075482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).