N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C18H14N6O4S2 — CID 55733096

About N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 55733096) has the molecular formula C18H14N6O4S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 55733096
• Molecular Formula: C18H14N6O4S2
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.05
• IUPAC Name: N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: COc1cccc(Nc2nnc(SCc3nc(-c4ccc([N+](=O)[O-])cc4)no3)s2)c1
• InChI: InChI=1S/C18H14N6O4S2/c1-27-14-4-2-3-12(9-14)19-17-21-22-18(30-17)29-10-15-20-16(23-28-15)11-5-7-13(8-6-11)24(25)26/h2-9H,10H2,1H3,(H,19,21)
• InChIKey: KVBMRJLJTVHGMG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 129.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 55733096) is N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1cccc(Nc2nnc(SCc3nc(-c4ccc([N+](=O)[O-])cc4)no3)s2)c1.

What is the InChIKey of N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is KVBMRJLJTVHGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S2/c1-27-14-4-2-3-12(9-14)19-17-21-22-18(30-17)29-10-15-20-16(23-28-15)11-5-7-13(8-6-11)24(25)26/h2-9H,10H2,1H3,(H,19,21).

What are the key properties of N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?

N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 442.48 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55733096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).