1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one

C18H33N5OS — CID 71393967

IUPAC1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one
SMILESCCCCCCCCCCCCN1CCC(=O)C(Sc2nn[nH]n2)C1
InChIInChI=1S/C18H33N5OS/c1-2-3-4-5-6-7-8-9-10-11-13-23-14-12-16(24)17(15-23)25-18-19-21-22-20-18/h17H,2-15H2,1H3,(H,19,20,21,22)
InChIKeyLMUKNFMZPFBFSZ-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.86
Rot. Bonds13

About 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one

1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one (PubChem CID 71393967) has the molecular formula C18H33N5OS and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one.

Molecular Properties

Compound Name1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one
PubChem CID71393967
Molecular FormulaC18H33N5OS
Molecular Weight367.56 g/mol
Exact Mass367.24
IUPAC Name1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one
SMILESCCCCCCCCCCCCN1CCC(=O)C(Sc2nn[nH]n2)C1
InChIInChI=1S/C18H33N5OS/c1-2-3-4-5-6-7-8-9-10-11-13-23-14-12-16(24)17(15-23)25-18-19-21-22-20-18/h17H,2-15H2,1H3,(H,19,20,21,22)
InChIKeyLMUKNFMZPFBFSZ-UHFFFAOYSA-N
XLogP3.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one?
The IUPAC name of 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one (CID 71393967) is 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one.
What is the SMILES notation for 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one?
The canonical SMILES for 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one is CCCCCCCCCCCCN1CCC(=O)C(Sc2nn[nH]n2)C1.
What is the InChIKey of 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one?
The InChIKey is LMUKNFMZPFBFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5OS/c1-2-3-4-5-6-7-8-9-10-11-13-23-14-12-16(24)17(15-23)25-18-19-21-22-20-18/h17H,2-15H2,1H3,(H,19,20,21,22).
What are the key properties of 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one?
1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one has a molecular weight of 367.56 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2H-tetrazol-5-ylsulfanyl)piperidin-4-one is sourced from PubChem (CID 71393967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).