N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide

C29H28FN7O3 — CID 59495650

IUPACN-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCc1nnn(CCNC(=O)c2ccc(-c3noc(-c4ccc(-c5ccccc5C)c(COC)c4)n3)cc2F)n1
InChIInChI=1S/C29H28FN7O3/c1-4-26-33-36-37(34-26)14-13-31-28(38)24-12-9-19(16-25(24)30)27-32-29(40-35-27)20-10-11-23(21(15-20)17-39-3)22-8-6-5-7-18(22)2/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,31,38)
InChIKeyNPNAMGLBUJFWRR-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.64
Rot. Bonds10

About N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide

N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 59495650) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID59495650
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC NameN-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCc1nnn(CCNC(=O)c2ccc(-c3noc(-c4ccc(-c5ccccc5C)c(COC)c4)n3)cc2F)n1
InChIInChI=1S/C29H28FN7O3/c1-4-26-33-36-37(34-26)14-13-31-28(38)24-12-9-19(16-25(24)30)27-32-29(40-35-27)20-10-11-23(21(15-20)17-39-3)22-8-6-5-7-18(22)2/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,31,38)
InChIKeyNPNAMGLBUJFWRR-UHFFFAOYSA-N
XLogP4.64
TPSA120.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide (CID 59495650) is N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide is CCc1nnn(CCNC(=O)c2ccc(-c3noc(-c4ccc(-c5ccccc5C)c(COC)c4)n3)cc2F)n1.
What is the InChIKey of N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is NPNAMGLBUJFWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-4-26-33-36-37(34-26)14-13-31-28(38)24-12-9-19(16-25(24)30)27-32-29(40-35-27)20-10-11-23(21(15-20)17-39-3)22-8-6-5-7-18(22)2/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,31,38).
What are the key properties of N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 541.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 59495650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).