1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone

C91H95ClF3N17O8S4 — CID 173142962

About 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (PubChem CID 173142962) has the molecular formula C91H95ClF3N17O8S4 and a molecular weight of 1775.59 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
• PubChem CID: 173142962
• Molecular Formula: C91H95ClF3N17O8S4
• Molecular Weight: 1775.59 g/mol
• Exact Mass: 1773.61
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
• SMILES: CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1Cl.CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccc2c(c1)OCO2.CCCCCCc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)cc1.Cc1ccc(Cc2nsc(N3CCN(C(=O)c4ccccc4F)CC3)n2)cc1
• InChI: InChI=1S/C27H34N4OS.C22H21FN4O3S.C21H19ClFN5O3S.C21H21FN4OS/c1-3-4-5-6-7-22-12-14-24(15-13-22)26(32)30-16-18-31(19-17-30)27-28-25(29-33-27)20-23-10-8-21(2)9-11-23;1-14-12-26(22-24-20(25-31-22)10-15-2-5-17(23)6-3-15)8-9-27(14)21(28)16-4-7-18-19(11-16)30-13-29-18;1-13-12-26(21-24-19(25-32-21)10-14-2-4-15(23)5-3-14)8-9-27(13)20(29)17-7-6-16(28(30)31)11-18(17)22;1-15-6-8-16(9-7-15)14-19-23-21(28-24-19)26-12-10-25(11-13-26)20(27)17-4-2-3-5-18(17)22/h8-15H,3-7,16-20H2,1-2H3;2-7,11,14H,8-10,12-13H2,1H3;2-7,11,13H,8-10,12H2,1H3;2-9H,10-14H2,1H3
• InChIKey: VXUMUCFCGIIZRA-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 258.92 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.59
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (CID 173142962) is 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1Cl.CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccc2c(c1)OCO2.CCCCCCc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(C)cc4)ns3)CC2)cc1.Cc1ccc(Cc2nsc(N3CCN(C(=O)c4ccccc4F)CC3)n2)cc1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?

The InChIKey is VXUMUCFCGIIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS.C22H21FN4O3S.C21H19ClFN5O3S.C21H21FN4OS/c1-3-4-5-6-7-22-12-14-24(15-13-22)26(32)30-16-18-31(19-17-30)27-28-25(29-33-27)20-23-10-8-21(2)9-11-23;1-14-12-26(22-24-20(25-31-22)10-15-2-5-17(23)6-3-15)8-9-27(14)21(28)16-4-7-18-19(11-16)30-13-29-18;1-13-12-26(21-24-19(25-32-21)10-14-2-4-15(23)5-3-14)8-9-27(13)20(29)17-7-6-16(28(30)31)11-18(17)22;1-15-6-8-16(9-7-15)14-19-23-21(28-24-19)26-12-10-25(11-13-26)20(27)17-4-2-3-5-18(17)22/h8-15H,3-7,16-20H2,1-2H3;2-7,11,14H,8-10,12-13H2,1H3;2-7,11,13H,8-10,12H2,1H3;2-9H,10-14H2,1H3.

What are the key properties of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone has a molecular weight of 1775.59 g/mol, XLogP of 16.59, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-chloro-4-nitrophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;(4-hexylphenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 173142962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).