(3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide

C22H25ClN4O4S2 — CID 93075609

About (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide

(3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide (PubChem CID 93075609) has the molecular formula C22H25ClN4O4S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide
• PubChem CID: 93075609
• Molecular Formula: C22H25ClN4O4S2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.10
• IUPAC Name: (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide
• SMILES: CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4Cl)C3)c(C)s2)no1
• InChI: InChI=1S/C22H25ClN4O4S2/c1-3-20-25-21(26-31-20)18-11-19(14(2)32-18)33(29,30)27-10-6-8-16(13-27)22(28)24-12-15-7-4-5-9-17(15)23/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,24,28)/t16-/m1/s1
• InChIKey: BJODFVVXLBNCNI-MRXNPFEDSA-N
• XLogP: 4.04
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide (CID 93075609) is (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide is CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccc4Cl)C3)c(C)s2)no1.

What is the InChIKey of (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide?

The InChIKey is BJODFVVXLBNCNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN4O4S2/c1-3-20-25-21(26-31-20)18-11-19(14(2)32-18)33(29,30)27-10-6-8-16(13-27)22(28)24-12-15-7-4-5-9-17(15)23/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,24,28)/t16-/m1/s1.

What are the key properties of (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide?

(3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2-chlorophenyl)methyl]-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 93075609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).