2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

C22H22F2N8O — CID 162722642

IUPAC2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCN1CCN(c2cccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)c2)CC1
InChIInChI=1S/C22H22F2N8O/c1-30-9-11-31(12-10-30)18-4-2-3-17(13-18)20-25-29-32(28-20)14-15-5-7-16(8-6-15)21-26-27-22(33-21)19(23)24/h2-8,13,19H,9-12,14H2,1H3
InChIKeyJUFBHWNQDDHSHO-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.13
Rot. Bonds6

About 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722642) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722642
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCN1CCN(c2cccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)c2)CC1
InChIInChI=1S/C22H22F2N8O/c1-30-9-11-31(12-10-30)18-4-2-3-17(13-18)20-25-29-32(28-20)14-15-5-7-16(8-6-15)21-26-27-22(33-21)19(23)24/h2-8,13,19H,9-12,14H2,1H3
InChIKeyJUFBHWNQDDHSHO-UHFFFAOYSA-N
XLogP3.13
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 44
CID 126507648
US10464911, Example 8
CID 126507720
US10464911, Example 9
CID 126507953
US10464911, Example 43
CID 126507958
US10464911, Example 13
CID 126507993
US10464911, Example 14
CID 126508262
US10464911, Example 58
CID 126508820
US10464911, Example 57
CID 126508825
US10464911, Example 26
CID 126508859

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722642) is 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is CN1CCN(c2cccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)c2)CC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is JUFBHWNQDDHSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-30-9-11-31(12-10-30)18-4-2-3-17(13-18)20-25-29-32(28-20)14-15-5-7-16(8-6-15)21-26-27-22(33-21)19(23)24/h2-8,13,19H,9-12,14H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 452.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[5-[3-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).