[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate

C19H23N3OS2 — CID 99934386

IUPAC[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
SMILESC[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H23N3OS2/c1-13-6-3-7-14(2)22(13)19(24)25-12-18(23)21-17-10-4-9-16-15(17)8-5-11-20-16/h4-5,8-11,13-14H,3,6-7,12H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyPEIKONYALJJOOB-KBPBESRZSA-N
MW373.55 g/mol
LogP4.45
Rot. Bonds3

About [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate

[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate (PubChem CID 99934386) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
PubChem CID99934386
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
SMILESC[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H23N3OS2/c1-13-6-3-7-14(2)22(13)19(24)25-12-18(23)21-17-10-4-9-16-15(17)8-5-11-20-16/h4-5,8-11,13-14H,3,6-7,12H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
InChIKeyPEIKONYALJJOOB-KBPBESRZSA-N
XLogP4.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.45
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

[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
CID 43039225
[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
CID 125117637
N-quinolin-5-ylcyclohexanecarboxamide
CID 8873343
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
CID 92863277
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624
2-chloro-N-quinolin-5-ylacetamide;hydrochloride
CID 155943918
methyl N-quinolin-5-ylcarbamate
CID 110734012
2-(4-acetylpiperazin-1-yl)-N-quinolin-5-ylacetamide
CID 17428284
3-(3,5-dimethylpyrazolidin-4-yl)-N-quinolin-5-ylpropanamide
CID 134067274
1-cyclohexyl-3-quinolin-5-ylthiourea
CID 115570849
2-(4-hydroxyphenyl)-N-quinolin-5-ylacetamide
CID 78838145
methyl (2S,3aS,7aR)-1-[2-oxo-2-(quinolin-5-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124789926

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate (CID 99934386) is [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate is C[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)Nc1cccc2ncccc12.
What is the InChIKey of [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
The InChIKey is PEIKONYALJJOOB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-13-6-3-7-14(2)22(13)19(24)25-12-18(23)21-17-10-4-9-16-15(17)8-5-11-20-16/h4-5,8-11,13-14H,3,6-7,12H2,1-2H3,(H,21,23)/t13-,14-/m0/s1.
What are the key properties of [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate has a molecular weight of 373.55 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate is sourced from PubChem (CID 99934386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).