3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

C16H30N2O2S2 — CID 26406558

IUPAC3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCC1CCN(C2CSCCSC2)CC1
InChIInChI=1S/C16H30N2O2S2/c1-20-9-6-17-16(19)3-2-14-4-7-18(8-5-14)15-12-21-10-11-22-13-15/h14-15H,2-13H2,1H3,(H,17,19)
InChIKeyHJHZKEVIMPGGBA-UHFFFAOYSA-N
MW346.56 g/mol
LogP2.09
Rot. Bonds7

About 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 26406558) has the molecular formula C16H30N2O2S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
PubChem CID26406558
Molecular FormulaC16H30N2O2S2
Molecular Weight346.56 g/mol
Exact Mass346.17
IUPAC Name3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCC1CCN(C2CSCCSC2)CC1
InChIInChI=1S/C16H30N2O2S2/c1-20-9-6-17-16(19)3-2-14-4-7-18(8-5-14)15-12-21-10-11-22-13-15/h14-15H,2-13H2,1H3,(H,17,19)
InChIKeyHJHZKEVIMPGGBA-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide (CID 26406558) is 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCC1CCN(C2CSCCSC2)CC1.
What is the InChIKey of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is HJHZKEVIMPGGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S2/c1-20-9-6-17-16(19)3-2-14-4-7-18(8-5-14)15-12-21-10-11-22-13-15/h14-15H,2-13H2,1H3,(H,17,19).
What are the key properties of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide?
3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 346.56 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 26406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).