N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide

C23H33N3O3S — CID 126462175

IUPACN-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCC1CCC2(CCN(C(=O)CSc3ccccn3)CC2)O1)C1CCCCC1
InChIInChI=1S/C23H33N3O3S/c27-21(17-30-20-8-4-5-13-24-20)26-14-11-23(12-15-26)10-9-19(29-23)16-25-22(28)18-6-2-1-3-7-18/h4-5,8,13,18-19H,1-3,6-7,9-12,14-17H2,(H,25,28)
InChIKeyAWNCOSDXQOQPJX-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.41
Rot. Bonds6

About N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide

N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide (PubChem CID 126462175) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
PubChem CID126462175
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC NameN-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
SMILESO=C(NCC1CCC2(CCN(C(=O)CSc3ccccn3)CC2)O1)C1CCCCC1
InChIInChI=1S/C23H33N3O3S/c27-21(17-30-20-8-4-5-13-24-20)26-14-11-23(12-15-26)10-9-19(29-23)16-25-22(28)18-6-2-1-3-7-18/h4-5,8,13,18-19H,1-3,6-7,9-12,14-17H2,(H,25,28)
InChIKeyAWNCOSDXQOQPJX-UHFFFAOYSA-N
XLogP3.41
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-8-(1-methyl-3-propylpyrazole-5-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
CID 26274659
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 72904741
N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
CID 74791922
N-[[8-(2-naphthalen-2-ylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-2-carboxamide
CID 45215279
1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
CID 3284463
N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 42273015
1-(4-fluorobenzoyl)-N-(5-oxaspiro[3.4]octan-6-ylmethyl)piperidine-4-carboxamide
CID 167754057
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
2-methyl-N-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126463872

Frequently Asked Questions

What is the IUPAC name of N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide (CID 126462175) is N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide is O=C(NCC1CCC2(CCN(C(=O)CSc3ccccn3)CC2)O1)C1CCCCC1.
What is the InChIKey of N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide?
The InChIKey is AWNCOSDXQOQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c27-21(17-30-20-8-4-5-13-24-20)26-14-11-23(12-15-26)10-9-19(29-23)16-25-22(28)18-6-2-1-3-7-18/h4-5,8,13,18-19H,1-3,6-7,9-12,14-17H2,(H,25,28).
What are the key properties of N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide?
N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide has a molecular weight of 431.60 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 126462175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).