N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

C29H31N5O3 — CID 66766082

IUPACN-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCOc1c(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cccc1N1CCN(C)CC1
InChIInChI=1S/C29H31N5O3/c1-19-18-23(28-30-20(2)37-32-28)12-13-24(19)21-8-10-22(11-9-21)29(35)31-25-6-5-7-26(27(25)36-4)34-16-14-33(3)15-17-34/h5-13,18H,14-17H2,1-4H3,(H,31,35)
InChIKeyGCOREKPZWWUPJA-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.03
Rot. Bonds6

About N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (PubChem CID 66766082) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
PubChem CID66766082
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCOc1c(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cccc1N1CCN(C)CC1
InChIInChI=1S/C29H31N5O3/c1-19-18-23(28-30-20(2)37-32-28)12-13-24(19)21-8-10-22(11-9-21)29(35)31-25-6-5-7-26(27(25)36-4)34-16-14-33(3)15-17-34/h5-13,18H,14-17H2,1-4H3,(H,31,35)
InChIKeyGCOREKPZWWUPJA-UHFFFAOYSA-N
XLogP5.03
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The IUPAC name of N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (CID 66766082) is N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The canonical SMILES for N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is COc1c(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cccc1N1CCN(C)CC1.
What is the InChIKey of N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The InChIKey is GCOREKPZWWUPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-19-18-23(28-30-20(2)37-32-28)12-13-24(19)21-8-10-22(11-9-21)29(35)31-25-6-5-7-26(27(25)36-4)34-16-14-33(3)15-17-34/h5-13,18H,14-17H2,1-4H3,(H,31,35).
What are the key properties of N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide has a molecular weight of 497.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 66766082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).