6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

C24H41N4O3- — CID 21094487

IUPAC6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCN1CCN(Cc2noc(C(CCCC3(C(C)(C)C)CCCCC3)CC(=O)[O-])n2)CC1
InChIInChI=1S/C24H42N4O3/c1-23(2,3)24(10-6-5-7-11-24)12-8-9-19(17-21(29)30)22-25-20(26-31-22)18-28-15-13-27(4)14-16-28/h19H,5-18H2,1-4H3,(H,29,30)/p-1
InChIKeyYJTOBMZORRYOBL-UHFFFAOYSA-M
MW433.62 g/mol
LogP3.21
Rot. Bonds9

About 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 21094487) has the molecular formula C24H41N4O3- and a molecular weight of 433.62 g/mol. Its IUPAC name is 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Name6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID21094487
Molecular FormulaC24H41N4O3-
Molecular Weight433.62 g/mol
Exact Mass433.32
IUPAC Name6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCN1CCN(Cc2noc(C(CCCC3(C(C)(C)C)CCCCC3)CC(=O)[O-])n2)CC1
InChIInChI=1S/C24H42N4O3/c1-23(2,3)24(10-6-5-7-11-24)12-8-9-19(17-21(29)30)22-25-20(26-31-22)18-28-15-13-27(4)14-16-28/h19H,5-18H2,1-4H3,(H,29,30)/p-1
InChIKeyYJTOBMZORRYOBL-UHFFFAOYSA-M
XLogP3.21
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 21094487) is 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is CN1CCN(Cc2noc(C(CCCC3(C(C)(C)C)CCCCC3)CC(=O)[O-])n2)CC1.
What is the InChIKey of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is YJTOBMZORRYOBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42N4O3/c1-23(2,3)24(10-6-5-7-11-24)12-8-9-19(17-21(29)30)22-25-20(26-31-22)18-28-15-13-27(4)14-16-28/h19H,5-18H2,1-4H3,(H,29,30)/p-1.
What are the key properties of 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 433.62 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylcyclohexyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 21094487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).