3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C17H30N2OS2 — CID 42507557

IUPAC3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCC1CCN(C2CSCCSC2)CC1)N1CCCC1
InChIInChI=1S/C17H30N2OS2/c20-17(19-7-1-2-8-19)4-3-15-5-9-18(10-6-15)16-13-21-11-12-22-14-16/h15-16H,1-14H2
InChIKeyQDDSLKUJGQKRAF-UHFFFAOYSA-N
MW342.57 g/mol
LogP2.95
Rot. Bonds4

About 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42507557) has the molecular formula C17H30N2OS2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42507557
Molecular FormulaC17H30N2OS2
Molecular Weight342.57 g/mol
Exact Mass342.18
IUPAC Name3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCC1CCN(C2CSCCSC2)CC1)N1CCCC1
InChIInChI=1S/C17H30N2OS2/c20-17(19-7-1-2-8-19)4-3-15-5-9-18(10-6-15)16-13-21-11-12-22-14-16/h15-16H,1-14H2
InChIKeyQDDSLKUJGQKRAF-UHFFFAOYSA-N
XLogP2.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42507557) is 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCC1CCN(C2CSCCSC2)CC1)N1CCCC1.
What is the InChIKey of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QDDSLKUJGQKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS2/c20-17(19-7-1-2-8-19)4-3-15-5-9-18(10-6-15)16-13-21-11-12-22-14-16/h15-16H,1-14H2.
What are the key properties of 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 342.57 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42507557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).