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

C29H33Cl2N5O3 — CID 24848519

IUPACN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C29H31N5O3.2ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);2*1H
InChIKeyNRLXRLCJDUFVIH-UHFFFAOYSA-N
MW570.52 g/mol
LogP5.88
Rot. Bonds6

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

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride (PubChem CID 24848519) has the molecular formula C29H33Cl2N5O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride
PubChem CID24848519
Molecular FormulaC29H33Cl2N5O3
Molecular Weight570.52 g/mol
Exact Mass569.20
IUPAC NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C29H31N5O3.2ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);2*1H
InChIKeyNRLXRLCJDUFVIH-UHFFFAOYSA-N
XLogP5.88
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
CID 54004051
but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 159842364
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
CID 67878356
4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 19007040
4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-N,3-dimethyl-N-(1-methylpyrrolidin-2-yl)benzamide
CID 70218330
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18960586
tert-butyl 2-[[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 57290792
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide
CID 18960599
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
N-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 18914075
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
N-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]-3-methyl-4-pyridin-4-ylbenzamide;oxalic acid
CID 22459304

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride?
The IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride (CID 24848519) is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride.
What is the SMILES notation for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride?
The canonical SMILES for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride is COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1.Cl.Cl.
What is the InChIKey of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride?
The InChIKey is NRLXRLCJDUFVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.2ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);2*1H.
What are the key properties of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride?
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride has a molecular weight of 570.52 g/mol, XLogP of 5.88, 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-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 24848519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).