1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one

C17H32N2O3S — CID 56806884

IUPAC1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC(NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H32N2O3S/c1-2-3-4-5-6-7-17(20)19-11-8-15(9-12-19)18-16-10-13-23(21,22)14-16/h15-16,18H,2-14H2,1H3
InChIKeyPCRQVRBKWPPWRE-UHFFFAOYSA-N
MW344.52 g/mol
LogP2.11
Rot. Bonds8

About 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one

1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one (PubChem CID 56806884) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one
PubChem CID56806884
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Name1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC(NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H32N2O3S/c1-2-3-4-5-6-7-17(20)19-11-8-15(9-12-19)18-16-10-13-23(21,22)14-16/h15-16,18H,2-14H2,1H3
InChIKeyPCRQVRBKWPPWRE-UHFFFAOYSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)dodecanamide
CID 244136
(2S)-3-cyclopentyl-2-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]propanamide
CID 96547523
hexahydro-7-[2-(2-methylsulfonylpiperidyl)ethyl]-1H-azepin-2-one
CID 19369246
CID 59411916
CID 59411916
1-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-(ethylamino)octan-1-one
CID 68097005
2-(Tert-butylamino)-1-(1,1-dioxo-1,4-thiazinan-4-yl)octan-1-one
CID 68097204
2-Amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-1-one
CID 68253150
N-[3-(dimethylamino)propyl]-11-dodecylsulfinylundecanamide
CID 85689089
3-[Dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]butane-1-sulfonate
CID 87204131
3-[3-[Dimethyl(octadecanoyl)azaniumyl]propylamino]butane-1-sulfonate
CID 87204171
N-[3-(dimethylamino)propyl]-12-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyldodecanamide
CID 89042327
2-[5-(Dithiolan-3-yl)pentanoylamino]ethyl-dimethyl-(3-methylsulfonylpropyl)azanium
CID 89975120

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one?
The IUPAC name of 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one (CID 56806884) is 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one?
The canonical SMILES for 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCC(NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one?
The InChIKey is PCRQVRBKWPPWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-2-3-4-5-6-7-17(20)19-11-8-15(9-12-19)18-16-10-13-23(21,22)14-16/h15-16,18H,2-14H2,1H3.
What are the key properties of 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one?
1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one has a molecular weight of 344.52 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]octan-1-one is sourced from PubChem (CID 56806884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).