3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole

C21H28N4O3 — CID 29022821

IUPAC3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole
SMILESc1cc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1
InChIInChI=1S/C21H28N4O3/c1-2-19(15-24(6-1)14-18-5-11-28-22-18)25-9-7-23(8-10-25)13-17-3-4-20-21(12-17)27-16-26-20/h3-5,11-12,19H,1-2,6-10,13-16H2/t19-/m0/s1
InChIKeyKZNCEAWMPLVGDN-IBGZPJMESA-N
MW384.48 g/mol
LogP2.19
Rot. Bonds5

About 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole

3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole (PubChem CID 29022821) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole
PubChem CID29022821
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole
SMILESc1cc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1
InChIInChI=1S/C21H28N4O3/c1-2-19(15-24(6-1)14-18-5-11-28-22-18)25-9-7-23(8-10-25)13-17-3-4-20-21(12-17)27-16-26-20/h3-5,11-12,19H,1-2,6-10,13-16H2/t19-/m0/s1
InChIKeyKZNCEAWMPLVGDN-IBGZPJMESA-N
XLogP2.19
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 28852779
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 29256062
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]piperazine
CID 92560415
1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
N-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]ethyl]acetamide;dihydrochloride
CID 154892741
[1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperidin-4-yl]methanol
CID 45252929
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole (CID 29022821) is 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole is c1cc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1.
What is the InChIKey of 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is KZNCEAWMPLVGDN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-19(15-24(6-1)14-18-5-11-28-22-18)25-9-7-23(8-10-25)13-17-3-4-20-21(12-17)27-16-26-20/h3-5,11-12,19H,1-2,6-10,13-16H2/t19-/m0/s1.
What are the key properties of 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole?
3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 384.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 29022821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).