1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

C16H20N2O5S — CID 71845715

IUPAC1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC2(C1)OCCO2
InChIInChI=1S/C16H20N2O5S/c1-12(24-14-5-3-13(4-6-14)18(20)21)15(19)17-8-2-7-16(11-17)22-9-10-23-16/h3-6,12H,2,7-11H2,1H3
InChIKeyKJMIQZRTJTZIBC-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.44
Rot. Bonds4

About 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (PubChem CID 71845715) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
PubChem CID71845715
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC2(C1)OCCO2
InChIInChI=1S/C16H20N2O5S/c1-12(24-14-5-3-13(4-6-14)18(20)21)15(19)17-8-2-7-16(11-17)22-9-10-23-16/h3-6,12H,2,7-11H2,1H3
InChIKeyKJMIQZRTJTZIBC-UHFFFAOYSA-N
XLogP2.44
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 56786194
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78791450
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 84964342
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (CID 71845715) is 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC2(C1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is KJMIQZRTJTZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-12(24-14-5-3-13(4-6-14)18(20)21)15(19)17-8-2-7-16(11-17)22-9-10-23-16/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 352.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 71845715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).