5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide

C18H23ClFN5O2 — CID 2038766

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)CC1
InChIInChI=1S/C18H23ClFN5O2/c1-24-8-10-25(11-9-24)7-3-6-21-17(26)18-23-22-16(27-18)12-13-14(19)4-2-5-15(13)20/h2,4-5H,3,6-12H2,1H3,(H,21,26)
InChIKeyJNGBUEBBGPTYNS-UHFFFAOYSA-N
MW395.87 g/mol
LogP1.82
Rot. Bonds7

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 2038766) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID2038766
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)CC1
InChIInChI=1S/C18H23ClFN5O2/c1-24-8-10-25(11-9-24)7-3-6-21-17(26)18-23-22-16(27-18)12-13-14(19)4-2-5-15(13)20/h2,4-5H,3,6-12H2,1H3,(H,21,26)
InChIKeyJNGBUEBBGPTYNS-UHFFFAOYSA-N
XLogP1.82
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide (CID 2038766) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide is CN1CCN(CCCNC(=O)c2nnc(Cc3c(F)cccc3Cl)o2)CC1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is JNGBUEBBGPTYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-24-8-10-25(11-9-24)7-3-6-21-17(26)18-23-22-16(27-18)12-13-14(19)4-2-5-15(13)20/h2,4-5H,3,6-12H2,1H3,(H,21,26).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 2038766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).