[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

C25H31N3O3S — CID 45171112

IUPAC[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC12CCN(Cc1ccc3c(c1)OCO3)CC2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H31N3O3S/c29-24(28-11-9-27(10-12-28)17-20-2-1-13-32-20)21-15-25(21)5-7-26(8-6-25)16-19-3-4-22-23(14-19)31-18-30-22/h1-4,13-14,21H,5-12,15-18H2
InChIKeyPJGNADCNTHBYAZ-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.42
Rot. Bonds5

About [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 45171112) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID45171112
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC12CCN(Cc1ccc3c(c1)OCO3)CC2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H31N3O3S/c29-24(28-11-9-27(10-12-28)17-20-2-1-13-32-20)21-15-25(21)5-7-26(8-6-25)16-19-3-4-22-23(14-19)31-18-30-22/h1-4,13-14,21H,5-12,15-18H2
InChIKeyPJGNADCNTHBYAZ-UHFFFAOYSA-N
XLogP3.42
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45166261
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45166149
1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione
CID 118757676
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 131892434
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110757203
(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125159900

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 45171112) is [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is O=C(C1CC12CCN(Cc1ccc3c(c1)OCO3)CC2)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PJGNADCNTHBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c29-24(28-11-9-27(10-12-28)17-20-2-1-13-32-20)21-15-25(21)5-7-26(8-6-25)16-19-3-4-22-23(14-19)31-18-30-22/h1-4,13-14,21H,5-12,15-18H2.
What are the key properties of [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 453.61 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 45171112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).