5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione

C21H28FN3O3S — CID 162532082

IUPAC5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione
SMILESCC(NSC/C=C/CCC1(C)NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O3S/c1-14(16-8-9-17(22)18(12-16)28-13-15-6-7-15)25-29-11-5-3-4-10-21(2)19(26)23-20(27)24-21/h3,5,8-9,12,14-15,25H,4,6-7,10-11,13H2,1-2H3,(H2,23,24,26,27)/b5-3+
InChIKeyWQGWFTWINJHAEA-HWKANZROSA-N
MW421.54 g/mol
LogP3.85
Rot. Bonds11

About 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione

5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione (PubChem CID 162532082) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione
PubChem CID162532082
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione
SMILESCC(NSC/C=C/CCC1(C)NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O3S/c1-14(16-8-9-17(22)18(12-16)28-13-15-6-7-15)25-29-11-5-3-4-10-21(2)19(26)23-20(27)24-21/h3,5,8-9,12,14-15,25H,4,6-7,10-11,13H2,1-2H3,(H2,23,24,26,27)/b5-3+
InChIKeyWQGWFTWINJHAEA-HWKANZROSA-N
XLogP3.85
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]imidazolidine-2,4-dione
CID 162532147
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
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
1-[5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpentyl]-4-iminoimidazolidin-2-one
CID 162532171
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]pentane-1-sulfonamide
CID 134553899
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)ethanesulfonamide
CID 146228202
3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
CID 134553801
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
CID 146352879
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-N-methylformamide
CID 142360430
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N,2-dimethylpropan-1-amine
CID 142399901
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 67022064

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione (CID 162532082) is 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione is CC(NSC/C=C/CCC1(C)NC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is WQGWFTWINJHAEA-HWKANZROSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-14(16-8-9-17(22)18(12-16)28-13-15-6-7-15)25-29-11-5-3-4-10-21(2)19(26)23-20(27)24-21/h3,5,8-9,12,14-15,25H,4,6-7,10-11,13H2,1-2H3,(H2,23,24,26,27)/b5-3+.
What are the key properties of 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione?
5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 421.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpent-3-enyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 162532082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).