(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide

C19H35N3O5S2 — CID 92687080

IUPAC(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
SMILESCCCSCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C19H35N3O5S2/c1-2-14-28-15-4-8-20-18(23)17-5-3-9-22(16-17)29(24,25)21-10-6-19(7-11-21)26-12-13-27-19/h17H,2-16H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyGJYUJXHOAOQSOZ-QGZVFWFLSA-N
MW449.64 g/mol
LogP1.43
Rot. Bonds9

About (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide

(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide (PubChem CID 92687080) has the molecular formula C19H35N3O5S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
PubChem CID92687080
Molecular FormulaC19H35N3O5S2
Molecular Weight449.64 g/mol
Exact Mass449.20
IUPAC Name(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
SMILESCCCSCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C19H35N3O5S2/c1-2-14-28-15-4-8-20-18(23)17-5-3-9-22(16-17)29(24,25)21-10-6-19(7-11-21)26-12-13-27-19/h17H,2-16H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyGJYUJXHOAOQSOZ-QGZVFWFLSA-N
XLogP1.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92687076
(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 92687078
N-butan-2-yl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552814
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92687039
(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 92687016
N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552816
(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
CID 98477781
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 46273860
(3R)-1-morpholin-4-ylsulfonyl-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92686965
N-(2-aminoethyl)-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 63253133
N-butyl-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3283449
(3R)-1-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92696521

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide (CID 92687080) is (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide is CCCSCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
The InChIKey is GJYUJXHOAOQSOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H35N3O5S2/c1-2-14-28-15-4-8-20-18(23)17-5-3-9-22(16-17)29(24,25)21-10-6-19(7-11-21)26-12-13-27-19/h17H,2-16H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92687080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).