[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate

C21H33N3OS2 — CID 155525259

IUPAC[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate
SMILESO=C1C[C@@H](SC(=S)N2CCCCC2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C21H33N3OS2/c25-19-13-16(27-21(26)23-8-2-1-3-9-23)12-18-17-7-5-11-22-10-4-6-15(20(17)22)14-24(18)19/h15-18,20H,1-14H2/t15-,16-,17+,18+,20-/m0/s1
InChIKeyAHWQKLXQPAXRTP-IPLXSBJHSA-N
MW407.65 g/mol
LogP3.35
Rot. Bonds1

About [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate

[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate (PubChem CID 155525259) has the molecular formula C21H33N3OS2 and a molecular weight of 407.65 g/mol. Its IUPAC name is [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate
PubChem CID155525259
Molecular FormulaC21H33N3OS2
Molecular Weight407.65 g/mol
Exact Mass407.21
IUPAC Name[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate
SMILESO=C1C[C@@H](SC(=S)N2CCCCC2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C21H33N3OS2/c25-19-13-16(27-21(26)23-8-2-1-3-9-23)12-18-17-7-5-11-22-10-4-6-15(20(17)22)14-24(18)19/h15-18,20H,1-14H2/t15-,16-,17+,18+,20-/m0/s1
InChIKeyAHWQKLXQPAXRTP-IPLXSBJHSA-N
XLogP3.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate?
The IUPAC name of [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate (CID 155525259) is [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate.
What is the SMILES notation for [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate?
The canonical SMILES for [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate is O=C1C[C@@H](SC(=S)N2CCCCC2)C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate?
The InChIKey is AHWQKLXQPAXRTP-IPLXSBJHSA-N. The full InChI is InChI=1S/C21H33N3OS2/c25-19-13-16(27-21(26)23-8-2-1-3-9-23)12-18-17-7-5-11-22-10-4-6-15(20(17)22)14-24(18)19/h15-18,20H,1-14H2/t15-,16-,17+,18+,20-/m0/s1.
What are the key properties of [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate?
[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate has a molecular weight of 407.65 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate is sourced from PubChem (CID 155525259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).