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

C29H30FN5O3 — CID 22414578

IUPACN-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCOc1cc(F)c(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3)c(C)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C29H30FN5O3/c1-18-15-22(9-10-23(18)20-5-7-21(8-6-20)28-31-19(2)38-33-28)29(36)32-25-17-26(27(37-4)16-24(25)30)35-13-11-34(3)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,32,36)
InChIKeyGAWHWMMUVSOGTD-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.17
Rot. Bonds6

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

N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (PubChem CID 22414578) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
PubChem CID22414578
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC NameN-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCOc1cc(F)c(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3)c(C)c2)cc1N1CCN(C)CC1
InChIInChI=1S/C29H30FN5O3/c1-18-15-22(9-10-23(18)20-5-7-21(8-6-20)28-31-19(2)38-33-28)29(36)32-25-17-26(27(37-4)16-24(25)30)35-13-11-34(3)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,32,36)
InChIKeyGAWHWMMUVSOGTD-UHFFFAOYSA-N
XLogP5.17
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The IUPAC name of N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (CID 22414578) is N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The canonical SMILES for N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is COc1cc(F)c(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3)c(C)c2)cc1N1CCN(C)CC1.
What is the InChIKey of N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The InChIKey is GAWHWMMUVSOGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18-15-22(9-10-23(18)20-5-7-21(8-6-20)28-31-19(2)38-33-28)29(36)32-25-17-26(27(37-4)16-24(25)30)35-13-11-34(3)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,32,36).
What are the key properties of N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide has a molecular weight of 515.59 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 22414578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).