N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide

C23H27N7O2 — CID 155061484

IUPACN-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
SMILESC=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)c1cnc(N2CCN(C)CC2)o1
InChIInChI=1S/C23H27N7O2/c1-16-5-6-17(19-13-26-29(4)15-19)11-18(16)12-21(24-2)27-22(31)20-14-25-23(32-20)30-9-7-28(3)8-10-30/h5-6,11-15H,2,7-10H2,1,3-4H3,(H,27,31)/b21-12+
InChIKeyAPBKGTHEZKTECM-CIAFOILYSA-N
MW433.52 g/mol
LogP2.56
Rot. Bonds6

About N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide

N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide (PubChem CID 155061484) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
PubChem CID155061484
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC NameN-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
SMILESC=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)c1cnc(N2CCN(C)CC2)o1
InChIInChI=1S/C23H27N7O2/c1-16-5-6-17(19-13-26-29(4)15-19)11-18(16)12-21(24-2)27-22(31)20-14-25-23(32-20)30-9-7-28(3)8-10-30/h5-6,11-15H,2,7-10H2,1,3-4H3,(H,27,31)/b21-12+
InChIKeyAPBKGTHEZKTECM-CIAFOILYSA-N
XLogP2.56
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide (CID 155061484) is N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide is C=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)c1cnc(N2CCN(C)CC2)o1.
What is the InChIKey of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?
The InChIKey is APBKGTHEZKTECM-CIAFOILYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-16-5-6-17(19-13-26-29(4)15-19)11-18(16)12-21(24-2)27-22(31)20-14-25-23(32-20)30-9-7-28(3)8-10-30/h5-6,11-15H,2,7-10H2,1,3-4H3,(H,27,31)/b21-12+.
What are the key properties of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?
N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155061484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).