1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride

C23H33ClN4O3 — CID 45265064

IUPAC1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1.Cl
InChIInChI=1S/C23H32N4O3.ClH/c1-18(2)29-22-8-4-3-7-21(22)26-13-11-25(12-14-26)17-20-15-19(24-30-20)16-27-10-6-5-9-23(27)28;/h3-4,7-8,15,18H,5-6,9-14,16-17H2,1-2H3;1H
InChIKeyZCLIOHLLQOLWML-UHFFFAOYSA-N
MW449.00 g/mol
LogP3.72
Rot. Bonds7

About 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride

1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride (PubChem CID 45265064) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride
PubChem CID45265064
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1.Cl
InChIInChI=1S/C23H32N4O3.ClH/c1-18(2)29-22-8-4-3-7-21(22)26-13-11-25(12-14-26)17-20-15-19(24-30-20)16-27-10-6-5-9-23(27)28;/h3-4,7-8,15,18H,5-6,9-14,16-17H2,1-2H3;1H
InChIKeyZCLIOHLLQOLWML-UHFFFAOYSA-N
XLogP3.72
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride?
The IUPAC name of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride (CID 45265064) is 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride.
What is the SMILES notation for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride?
The canonical SMILES for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride is CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1.Cl.
What is the InChIKey of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride?
The InChIKey is ZCLIOHLLQOLWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.ClH/c1-18(2)29-22-8-4-3-7-21(22)26-13-11-25(12-14-26)17-20-15-19(24-30-20)16-27-10-6-5-9-23(27)28;/h3-4,7-8,15,18H,5-6,9-14,16-17H2,1-2H3;1H.
What are the key properties of 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride?
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride has a molecular weight of 449.00 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methyl]piperidin-2-one;hydrochloride is sourced from PubChem (CID 45265064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).