5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C14H15Cl2FN4OS — CID 11383327

IUPAC5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCN1CCN(Cn2nc(-c3cc(F)c(Cl)cc3Cl)oc2=S)CC1
InChIInChI=1S/C14H15Cl2FN4OS/c1-19-2-4-20(5-3-19)8-21-14(23)22-13(18-21)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3
InChIKeyAKPHPWMTQQJADP-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.52
Rot. Bonds3

About 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 11383327) has the molecular formula C14H15Cl2FN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID11383327
Molecular FormulaC14H15Cl2FN4OS
Molecular Weight377.27 g/mol
Exact Mass376.03
IUPAC Name5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCN1CCN(Cn2nc(-c3cc(F)c(Cl)cc3Cl)oc2=S)CC1
InChIInChI=1S/C14H15Cl2FN4OS/c1-19-2-4-20(5-3-19)8-21-14(23)22-13(18-21)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3
InChIKeyAKPHPWMTQQJADP-UHFFFAOYSA-N
XLogP3.52
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 11383327) is 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is CN1CCN(Cn2nc(-c3cc(F)c(Cl)cc3Cl)oc2=S)CC1.
What is the InChIKey of 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is AKPHPWMTQQJADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN4OS/c1-19-2-4-20(5-3-19)8-21-14(23)22-13(18-21)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3.
What are the key properties of 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 377.27 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 11383327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).