4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide

C13H22N2O3S — CID 102957868

IUPAC4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
SMILESCOC1CCCN(C(=O)C2(C(N)=S)CCOCC2)C1
InChIInChI=1S/C13H22N2O3S/c1-17-10-3-2-6-15(9-10)12(16)13(11(14)19)4-7-18-8-5-13/h10H,2-9H2,1H3,(H2,14,19)
InChIKeyHUDPDMAVYAWVAZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.71
Rot. Bonds3

About 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide

4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide (PubChem CID 102957868) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide.

Molecular Properties

Compound Name4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
PubChem CID102957868
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
SMILESCOC1CCCN(C(=O)C2(C(N)=S)CCOCC2)C1
InChIInChI=1S/C13H22N2O3S/c1-17-10-3-2-6-15(9-10)12(16)13(11(14)19)4-7-18-8-5-13/h10H,2-9H2,1H3,(H2,14,19)
InChIKeyHUDPDMAVYAWVAZ-UHFFFAOYSA-N
XLogP0.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-(3-methoxypiperidin-1-yl)methanone;hydrochloride
CID 120925164
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80588872
4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
CID 65281063
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide
CID 104958745
3-methoxypiperidine-1-carbothioamide
CID 102963097
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)oxane-4-carboximidamide
CID 76919469
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]oxane-4-carbothioamide
CID 104967489
1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide
CID 102957842
4-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 102962837

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide?
The IUPAC name of 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide (CID 102957868) is 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide.
What is the SMILES notation for 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide?
The canonical SMILES for 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide is COC1CCCN(C(=O)C2(C(N)=S)CCOCC2)C1.
What is the InChIKey of 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide?
The InChIKey is HUDPDMAVYAWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-17-10-3-2-6-15(9-10)12(16)13(11(14)19)4-7-18-8-5-13/h10H,2-9H2,1H3,(H2,14,19).
What are the key properties of 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide?
4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide has a molecular weight of 286.40 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide is sourced from PubChem (CID 102957868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).