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

C30H33N5O4 — CID 19007050

IUPAC4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCOCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OC)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIInChI=1S/C30H33N5O4/c1-20-17-23(29-32-28(19-37-3)39-33-29)9-11-25(20)21-5-7-22(8-6-21)30(36)31-24-10-12-27(38-4)26(18-24)35-15-13-34(2)14-16-35/h5-12,17-18H,13-16,19H2,1-4H3,(H,31,36)
InChIKeyPHXZJWZODWZTDI-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.87
Rot. Bonds8

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

4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 19007050) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID19007050
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCOCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OC)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIInChI=1S/C30H33N5O4/c1-20-17-23(29-32-28(19-37-3)39-33-29)9-11-25(20)21-5-7-22(8-6-21)30(36)31-24-10-12-27(38-4)26(18-24)35-15-13-34(2)14-16-35/h5-12,17-18H,13-16,19H2,1-4H3,(H,31,36)
InChIKeyPHXZJWZODWZTDI-UHFFFAOYSA-N
XLogP4.87
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-carboxamide
CID 107780
SB 216641
CID 3292447
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 44351656
N-[3-(3-Dimethylaminopropyl)-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide
CID 10370874
N-[4-(2-fluoroethoxy)-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10578117
N-[4-Hydroxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide
CID 10600871
N-[3-[2-(dimethylamino)ethylamino]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10624768
[4-[[4-[2-Methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
CID 10627612
N-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10791443
GR 127935 hydrochloride
CID 11497466
[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methoxy-2,3-dihydroindol-1-yl]-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methanone
CID 11591924
[5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methanone
CID 44402894

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 19007050) is 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is COCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OC)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1.
What is the InChIKey of 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is PHXZJWZODWZTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20-17-23(29-32-28(19-37-3)39-33-29)9-11-25(20)21-5-7-22(8-6-21)30(36)31-24-10-12-27(38-4)26(18-24)35-15-13-34(2)14-16-35/h5-12,17-18H,13-16,19H2,1-4H3,(H,31,36).
What are the key properties of 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide?
4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 527.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 19007050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).