N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C22H24Cl2N4O2S2 — CID 43935015

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 43935015) has the molecular formula C22H24Cl2N4O2S2 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 43935015
• Molecular Formula: C22H24Cl2N4O2S2
• Molecular Weight: 511.50 g/mol
• Exact Mass: 510.07
• IUPAC Name: N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCCN(Cc2nc(-c3cccs3)no2)C1
• InChI: InChI=1S/C22H24Cl2N4O2S2/c23-17-6-5-15(11-18(17)24)14-31-10-7-25-22(29)16-3-1-8-28(12-16)13-20-26-21(27-30-20)19-4-2-9-32-19/h2,4-6,9,11,16H,1,3,7-8,10,12-14H2,(H,25,29)
• InChIKey: QTPSQXGHGWWBLV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 43935015) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCCN(Cc2nc(-c3cccs3)no2)C1.

What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The InChIKey is QTPSQXGHGWWBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2S2/c23-17-6-5-15(11-18(17)24)14-31-10-7-25-22(29)16-3-1-8-28(12-16)13-20-26-21(27-30-20)19-4-2-9-32-19/h2,4-6,9,11,16H,1,3,7-8,10,12-14H2,(H,25,29).

What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43935015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).