5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C19H28N4O — CID 120960505

IUPAC5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(CCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H28N4O/c1-19(2,3)15-8-5-14(6-9-15)7-10-17-21-18(22-24-17)16-13-20-11-12-23(16)4/h5-6,8-9,16,20H,7,10-13H2,1-4H3
InChIKeyDGHWCQKYCGPBNP-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.73
Rot. Bonds4

About 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120960505) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120960505
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(CCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H28N4O/c1-19(2,3)15-8-5-14(6-9-15)7-10-17-21-18(22-24-17)16-13-20-11-12-23(16)4/h5-6,8-9,16,20H,7,10-13H2,1-4H3
InChIKeyDGHWCQKYCGPBNP-UHFFFAOYSA-N
XLogP2.73
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120959598
3-(1-methylpiperazin-2-yl)-5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957131
3-(1-methylpiperazin-2-yl)-5-(2-thiophen-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120958159
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
3-(1-methylpiperazin-2-yl)-5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 120960405
5-[2-(1-benzofuran-2-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961157
3-(1-methylpiperazin-2-yl)-5-[2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazole
CID 120957348
5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956845
3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
CID 120961594
3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
CID 120960977

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120960505) is 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(CCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is DGHWCQKYCGPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-19(2,3)15-8-5-14(6-9-15)7-10-17-21-18(22-24-17)16-13-20-11-12-23(16)4/h5-6,8-9,16,20H,7,10-13H2,1-4H3.
What are the key properties of 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 328.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120960505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).