N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide

C23H23N5O2 — CID 53326758

IUPACN-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)no3)cc2)CC1
InChIInChI=1S/C23H23N5O2/c1-27-11-13-28(14-12-27)20-7-5-17(6-8-20)22-16-21(26-30-22)18-3-2-4-19(15-18)23(29)25-10-9-24/h2-8,15-16H,10-14H2,1H3,(H,25,29)
InChIKeyABNHRFQXJGAULW-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.01
Rot. Bonds5

About N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide

N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide (PubChem CID 53326758) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide
PubChem CID53326758
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)no3)cc2)CC1
InChIInChI=1S/C23H23N5O2/c1-27-11-13-28(14-12-27)20-7-5-17(6-8-20)22-16-21(26-30-22)18-3-2-4-19(15-18)23(29)25-10-9-24/h2-8,15-16H,10-14H2,1H3,(H,25,29)
InChIKeyABNHRFQXJGAULW-UHFFFAOYSA-N
XLogP3.01
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide (CID 53326758) is N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide is CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC#N)c4)no3)cc2)CC1.
What is the InChIKey of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
The InChIKey is ABNHRFQXJGAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-27-11-13-28(14-12-27)20-7-5-17(6-8-20)22-16-21(26-30-22)18-3-2-4-19(15-18)23(29)25-10-9-24/h2-8,15-16H,10-14H2,1H3,(H,25,29).
What are the key properties of N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 53326758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).