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

C28H28ClN5O3 — CID 19007040

IUPAC4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3Cl)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H28ClN5O3/c1-18-31-32-28(37-18)21-8-10-23(24(29)16-21)19-4-6-20(7-5-19)27(35)30-22-9-11-26(36-3)25(17-22)34-14-12-33(2)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,30,35)
InChIKeyBZRKUBQBOKETKV-UHFFFAOYSA-N
MW518.02 g/mol
LogP5.38
Rot. Bonds6

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

4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 19007040) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID19007040
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3Cl)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H28ClN5O3/c1-18-31-32-28(37-18)21-8-10-23(24(29)16-21)19-4-6-20(7-5-19)27(35)30-22-9-11-26(36-3)25(17-22)34-14-12-33(2)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,30,35)
InChIKeyBZRKUBQBOKETKV-UHFFFAOYSA-N
XLogP5.38
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(4-methoxy-3-methylphenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 10273164
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
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-[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
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide
CID 18960599
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
4-[2-amino-3-[amino(hydroxy)methyl]-5-phenylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 143419282
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-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 154801615

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 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) is 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3Cl)cc2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is BZRKUBQBOKETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-18-31-32-28(37-18)21-8-10-23(24(29)16-21)19-4-6-20(7-5-19)27(35)30-22-9-11-26(36-3)25(17-22)34-14-12-33(2)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,30,35).
What are the key properties of 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 518.02 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 19007040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).