3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione

C23H33FN2O3S — CID 145227308

IUPAC3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
SMILESCC(NSCCCCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H33FN2O3S/c1-16(19-9-11-20(24)21(14-19)29-15-17-7-8-17)26-30-13-5-3-2-4-6-18-10-12-22(27)25-23(18)28/h9,11,14,16-18,26H,2-8,10,12-13,15H2,1H3,(H,25,27,28)
InChIKeyOWZINSYCUROZAB-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.92
Rot. Bonds13

About 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione

3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione (PubChem CID 145227308) has the molecular formula C23H33FN2O3S and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
PubChem CID145227308
Molecular FormulaC23H33FN2O3S
Molecular Weight436.59 g/mol
Exact Mass436.22
IUPAC Name3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
SMILESCC(NSCCCCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H33FN2O3S/c1-16(19-9-11-20(24)21(14-19)29-15-17-7-8-17)26-30-13-5-3-2-4-6-18-10-12-22(27)25-23(18)28/h9,11,14,16-18,26H,2-8,10,12-13,15H2,1H3,(H,25,27,28)
InChIKeyOWZINSYCUROZAB-UHFFFAOYSA-N
XLogP4.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione (CID 145227308) is 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione is CC(NSCCCCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione?
The InChIKey is OWZINSYCUROZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3S/c1-16(19-9-11-20(24)21(14-19)29-15-17-7-8-17)26-30-13-5-3-2-4-6-18-10-12-22(27)25-23(18)28/h9,11,14,16-18,26H,2-8,10,12-13,15H2,1H3,(H,25,27,28).
What are the key properties of 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione?
3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione has a molecular weight of 436.59 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione is sourced from PubChem (CID 145227308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).