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

C29H31N5O3 — CID 19007057

IUPACN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
InChIKeyKPNDZYJBDZIKBN-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.03
Rot. Bonds6

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

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide (PubChem CID 19007057) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
PubChem CID19007057
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35)
InChIKeyKPNDZYJBDZIKBN-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-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide (CID 19007057) is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The canonical SMILES for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1.
What is the InChIKey of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The InChIKey is KPNDZYJBDZIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-19-5-6-23(29-32-31-20(2)37-29)17-25(19)21-7-9-22(10-8-21)28(35)30-24-11-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,30,35).
What are the key properties of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-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-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 19007057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).