3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide

C23H25ClN4O2 — CID 86874536

IUPAC3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3cc(-c4cccc(Cl)c4)no3)cc2)CC1
InChIInChI=1S/C23H25ClN4O2/c1-27-11-13-28(14-12-27)10-9-17-5-7-20(8-6-17)25-23(29)22-16-21(26-30-22)18-3-2-4-19(24)15-18/h2-8,15-16H,9-14H2,1H3,(H,25,29)
InChIKeyIYZHWVZVZSDATB-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.04
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide

3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 86874536) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID86874536
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide
SMILESCN1CCN(CCc2ccc(NC(=O)c3cc(-c4cccc(Cl)c4)no3)cc2)CC1
InChIInChI=1S/C23H25ClN4O2/c1-27-11-13-28(14-12-27)10-9-17-5-7-20(8-6-17)25-23(29)22-16-21(26-30-22)18-3-2-4-19(24)15-18/h2-8,15-16H,9-14H2,1H3,(H,25,29)
InChIKeyIYZHWVZVZSDATB-UHFFFAOYSA-N
XLogP4.04
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide (CID 86874536) is 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide is CN1CCN(CCc2ccc(NC(=O)c3cc(-c4cccc(Cl)c4)no3)cc2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is IYZHWVZVZSDATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-27-11-13-28(14-12-27)10-9-17-5-7-20(8-6-17)25-23(29)22-16-21(26-30-22)18-3-2-4-19(24)15-18/h2-8,15-16H,9-14H2,1H3,(H,25,29).
What are the key properties of 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide?
3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 86874536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).