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

C24H25N5O2 — CID 53317614

IUPACN-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide
SMILESC[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1
InChIInChI=1S/C24H25N5O2/c1-17(16-25)26-24(30)20-5-3-4-19(14-20)22-15-23(31-27-22)18-6-8-21(9-7-18)29-12-10-28(2)11-13-29/h3-9,14-15,17H,10-13H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyUBNSODBHXVTOOB-QGZVFWFLSA-N
MW415.50 g/mol
LogP3.40
Rot. Bonds5

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

N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide (PubChem CID 53317614) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide
PubChem CID53317614
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide
SMILESC[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1
InChIInChI=1S/C24H25N5O2/c1-17(16-25)26-24(30)20-5-3-4-19(14-20)22-15-23(31-27-22)18-6-8-21(9-7-18)29-12-10-28(2)11-13-29/h3-9,14-15,17H,10-13H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyUBNSODBHXVTOOB-QGZVFWFLSA-N
XLogP3.40
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide (CID 53317614) is N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide is C[C@H](C#N)NC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)on2)c1.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
The InChIKey is UBNSODBHXVTOOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17(16-25)26-24(30)20-5-3-4-19(14-20)22-15-23(31-27-22)18-6-8-21(9-7-18)29-12-10-28(2)11-13-29/h3-9,14-15,17H,10-13H2,1-2H3,(H,26,30)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide?
N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 415.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 53317614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).