N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide

C18H24IN5O5S2 — CID 88803461

About N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide

N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide (PubChem CID 88803461) has the molecular formula C18H24IN5O5S2 and a molecular weight of 581.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide
• PubChem CID: 88803461
• Molecular Formula: C18H24IN5O5S2
• Molecular Weight: 581.46 g/mol
• Exact Mass: 581.03
• IUPAC Name: N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide
• SMILES: COc1ccc(N(SC)C(=O)N2CCN(C(=O)c3nnc(SC)o3)CC2)cc1OC.I
• InChI: InChI=1S/C18H23N5O5S2.HI/c1-26-13-6-5-12(11-14(13)27-2)23(30-4)18(25)22-9-7-21(8-10-22)16(24)15-19-20-17(28-15)29-3;/h5-6,11H,7-10H2,1-4H3;1H
• InChIKey: NHYJVULLPMQKAA-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide (CID 88803461) is N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide is COc1ccc(N(SC)C(=O)N2CCN(C(=O)c3nnc(SC)o3)CC2)cc1OC.I.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide?

The InChIKey is NHYJVULLPMQKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S2.HI/c1-26-13-6-5-12(11-14(13)27-2)23(30-4)18(25)22-9-7-21(8-10-22)16(24)15-19-20-17(28-15)29-3;/h5-6,11H,7-10H2,1-4H3;1H.

What are the key properties of N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide?

N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide has a molecular weight of 581.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-N-methylsulfanyl-4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide;hydroiodide is sourced from PubChem (CID 88803461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).