3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione

C22H30N2O3S — CID 144663961

IUPAC3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
SMILESCC(NSCC/C=C/CC1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O3S/c1-16(19-7-5-8-20(14-19)27-15-17-9-10-17)24-28-13-4-2-3-6-18-11-12-21(25)23-22(18)26/h2-3,5,7-8,14,16-18,24H,4,6,9-13,15H2,1H3,(H,23,25,26)/b3-2+
InChIKeyYBXGWNFMQKRVIK-NSCUHMNNSA-N
MW402.56 g/mol
LogP4.16
Rot. Bonds11

About 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione

3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione (PubChem CID 144663961) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
PubChem CID144663961
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
SMILESCC(NSCC/C=C/CC1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C22H30N2O3S/c1-16(19-7-5-8-20(14-19)27-15-17-9-10-17)24-28-13-4-2-3-6-18-11-12-21(25)23-22(18)26/h2-3,5,7-8,14,16-18,24H,4,6,9-13,15H2,1H3,(H,23,25,26)/b3-2+
InChIKeyYBXGWNFMQKRVIK-NSCUHMNNSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
CID 123847966
(E)-N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-5-[(3S)-2,6-dioxopiperidin-3-yl]pent-3-ene-1-sulfonamide
CID 134543324
3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
CID 134553801
1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 145227565
3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
CID 145227582
3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
CID 145227308
(2R)-2-[3-(cyclopropylmethoxy)phenyl]-7-(2,6-dioxopiperidin-3-yl)heptane-3-sulfonamide
CID 140946039
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
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
CID 135220300

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione (CID 144663961) is 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione is CC(NSCC/C=C/CC1CCC(=O)NC1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione?
The InChIKey is YBXGWNFMQKRVIK-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-16(19-7-5-8-20(14-19)27-15-17-9-10-17)24-28-13-4-2-3-6-18-11-12-21(25)23-22(18)26/h2-3,5,7-8,14,16-18,24H,4,6,9-13,15H2,1H3,(H,23,25,26)/b3-2+.
What are the key properties of 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione?
3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione has a molecular weight of 402.56 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 144663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).