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

C22H28N4O4 — CID 51635462

IUPAC[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1
InChIInChI=1S/C22H28N4O4/c1-16-11-19(23-30-16)22(27)26-6-2-3-18(14-26)25-9-7-24(8-10-25)13-17-4-5-20-21(12-17)29-15-28-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3/t18-/m0/s1
InChIKeyLVWCGKTYBGRLQX-SFHVURJKSA-N
MW412.49 g/mol
LogP2.13
Rot. Bonds4

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

[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 51635462) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID51635462
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1
InChIInChI=1S/C22H28N4O4/c1-16-11-19(23-30-16)22(27)26-6-2-3-18(14-26)25-9-7-24(8-10-25)13-17-4-5-20-21(12-17)29-15-28-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3/t18-/m0/s1
InChIKeyLVWCGKTYBGRLQX-SFHVURJKSA-N
XLogP2.13
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 45185681
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 29023733
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
CID 29027108
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 51635588
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 29217233
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
CID 29256859
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(4-ethenylphenyl)methanone
CID 29257669

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 51635462) is [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)no1.
What is the InChIKey of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is LVWCGKTYBGRLQX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-11-19(23-30-16)22(27)26-6-2-3-18(14-26)25-9-7-24(8-10-25)13-17-4-5-20-21(12-17)29-15-28-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 412.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 51635462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).