[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane

C25H32N2O2S — CID 161237375

IUPAC[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane
SMILESO=C(c1ccccc1)N1C[C@H](C2CCN(Cc3ccccc3)CC2)OC2(CC2)C1.S
InChIInChI=1S/C25H30N2O2.H2S/c28-24(22-9-5-2-6-10-22)27-18-23(29-25(19-27)13-14-25)21-11-15-26(16-12-21)17-20-7-3-1-4-8-20;/h1-10,21,23H,11-19H2;1H2/t23-;/m1./s1
InChIKeyUZOABTFFWNEUGZ-GNAFDRTKSA-N
MW424.61 g/mol
LogP4.09
Rot. Bonds4

About [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane

[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane (PubChem CID 161237375) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane.

Molecular Properties

Compound Name[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane
PubChem CID161237375
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane
SMILESO=C(c1ccccc1)N1C[C@H](C2CCN(Cc3ccccc3)CC2)OC2(CC2)C1.S
InChIInChI=1S/C25H30N2O2.H2S/c28-24(22-9-5-2-6-10-22)27-18-23(29-25(19-27)13-14-25)21-11-15-26(16-12-21)17-20-7-3-1-4-8-20;/h1-10,21,23H,11-19H2;1H2/t23-;/m1./s1
InChIKeyUZOABTFFWNEUGZ-GNAFDRTKSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane with MolForge

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Related Compounds

[5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]oct-5-en-7-yl]-phenylmethanone
CID 139513922
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
1-[4-[[3-[[4-(4-benzoylpiperidine-1-carbonyl)phenyl]methyl]-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
CID 163972967
1-[3-[2-(4-benzoyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]propan-2-one
CID 162125829
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
3-(1-benzoylpiperidin-3-yl)-8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110075843
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
(4-benzyl-2-ethenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 86672478
[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
CID 118562225

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane?
The IUPAC name of [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane (CID 161237375) is [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane.
What is the SMILES notation for [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane?
The canonical SMILES for [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane is O=C(c1ccccc1)N1C[C@H](C2CCN(Cc3ccccc3)CC2)OC2(CC2)C1.S.
What is the InChIKey of [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane?
The InChIKey is UZOABTFFWNEUGZ-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H30N2O2.H2S/c28-24(22-9-5-2-6-10-22)27-18-23(29-25(19-27)13-14-25)21-11-15-26(16-12-21)17-20-7-3-1-4-8-20;/h1-10,21,23H,11-19H2;1H2/t23-;/m1./s1.
What are the key properties of [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane?
[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane has a molecular weight of 424.61 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane is sourced from PubChem (CID 161237375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).