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

C21H29FN2O4S — CID 145227582

IUPAC3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
SMILESCC(NSCCCOCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H29FN2O4S/c1-14(16-5-7-18(22)19(11-16)28-12-15-3-4-15)24-29-10-2-9-27-13-17-6-8-20(25)23-21(17)26/h5,7,11,14-15,17,24H,2-4,6,8-10,12-13H2,1H3,(H,23,25,26)
InChIKeyDGAIVIOLNBNESB-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.37
Rot. Bonds12

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

3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione (PubChem CID 145227582) has the molecular formula C21H29FN2O4S and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
PubChem CID145227582
Molecular FormulaC21H29FN2O4S
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC Name3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
SMILESCC(NSCCCOCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H29FN2O4S/c1-14(16-5-7-18(22)19(11-16)28-12-15-3-4-15)24-29-10-2-9-27-13-17-6-8-20(25)23-21(17)26/h5,7,11,14-15,17,24H,2-4,6,8-10,12-13H2,1H3,(H,23,25,26)
InChIKeyDGAIVIOLNBNESB-UHFFFAOYSA-N
XLogP3.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
CID 145227308
5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532147
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
CID 134553801
1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
CID 162532171
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
CID 144663961
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
2-amino-3-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4H-imidazole-5-thione
CID 162531995
3-[(Z)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 152958004
3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione
CID 134553665
5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione
CID 162532082

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione (CID 145227582) is 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione is CC(NSCCCOCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione?
The InChIKey is DGAIVIOLNBNESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4S/c1-14(16-5-7-18(22)19(11-16)28-12-15-3-4-15)24-29-10-2-9-27-13-17-6-8-20(25)23-21(17)26/h5,7,11,14-15,17,24H,2-4,6,8-10,12-13H2,1H3,(H,23,25,26).
What are the key properties of 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione?
3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione has a molecular weight of 424.54 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione is sourced from PubChem (CID 145227582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).