4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride

C20H30ClN5O2 — CID 120959598

IUPAC4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
SMILESCN1CCNCC1c1noc(CCNC(=O)c2ccc(C(C)(C)C)cc2)n1.Cl
InChIInChI=1S/C20H29N5O2.ClH/c1-20(2,3)15-7-5-14(6-8-15)19(26)22-10-9-17-23-18(24-27-17)16-13-21-11-12-25(16)4;/h5-8,16,21H,9-13H2,1-4H3,(H,22,26);1H
InChIKeyUMJFHAKZQSNBJJ-UHFFFAOYSA-N
MW407.95 g/mol
LogP2.34
Rot. Bonds5

About 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride

4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride (PubChem CID 120959598) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
PubChem CID120959598
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
SMILESCN1CCNCC1c1noc(CCNC(=O)c2ccc(C(C)(C)C)cc2)n1.Cl
InChIInChI=1S/C20H29N5O2.ClH/c1-20(2,3)15-7-5-14(6-8-15)19(26)22-10-9-17-23-18(24-27-17)16-13-21-11-12-25(16)4;/h5-8,16,21H,9-13H2,1-4H3,(H,22,26);1H
InChIKeyUMJFHAKZQSNBJJ-UHFFFAOYSA-N
XLogP2.34
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride with MolForge

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Related Compounds

4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
4-methoxy-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 120956782
1-benzyl-1-methyl-3-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 120958533
4-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]benzamide;hydrochloride
CID 120961454
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120959514
1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120961286
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120959515
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
4-tert-butyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 46300146

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride (CID 120959598) is 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride is CN1CCNCC1c1noc(CCNC(=O)c2ccc(C(C)(C)C)cc2)n1.Cl.
What is the InChIKey of 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride?
The InChIKey is UMJFHAKZQSNBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.ClH/c1-20(2,3)15-7-5-14(6-8-15)19(26)22-10-9-17-23-18(24-27-17)16-13-21-11-12-25(16)4;/h5-8,16,21H,9-13H2,1-4H3,(H,22,26);1H.
What are the key properties of 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride?
4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride has a molecular weight of 407.95 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 120959598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).