1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione

C21H31N3O4S — CID 162531923

IUPAC1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione
SMILESO=C1CN(CCCO)C(=O)N1.c1cc(OCC2CC2)cc(SN2CCCCC2)c1
InChIInChI=1S/C15H21NOS.C6H10N2O3/c1-2-9-16(10-3-1)18-15-6-4-5-14(11-15)17-12-13-7-8-13;9-3-1-2-8-4-5(10)7-6(8)11/h4-6,11,13H,1-3,7-10,12H2;9H,1-4H2,(H,7,10,11)
InChIKeyVZHDQOICSCIUQI-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.89
Rot. Bonds8

About 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione

1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione (PubChem CID 162531923) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione
PubChem CID162531923
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione
SMILESO=C1CN(CCCO)C(=O)N1.c1cc(OCC2CC2)cc(SN2CCCCC2)c1
InChIInChI=1S/C15H21NOS.C6H10N2O3/c1-2-9-16(10-3-1)18-15-6-4-5-14(11-15)17-12-13-7-8-13;9-3-1-2-8-4-5(10)7-6(8)11/h4-6,11,13H,1-3,7-10,12H2;9H,1-4H2,(H,7,10,11)
InChIKeyVZHDQOICSCIUQI-UHFFFAOYSA-N
XLogP2.89
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-[3-(cyclopropylmethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypropyl]imidazolidine-2,4-dione
CID 153447198
3-(cyclopropylmethoxy)-N-[3-[2-(2,4-dioxoimidazolidin-1-yl)ethoxy]propyl]benzenesulfonamide
CID 134542844
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638
1-[2-[2-[[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]methylsulfonyl]ethoxy]ethyl]imidazolidine-2,4-dione
CID 149326845
1-[2-[4-[3-(cyclopropylmethoxy)phenyl]sulfonylbutoxy]ethyl]-1,3-diazinane-2,4-dione
CID 157454422
1-[[1-(3-cyclopentyloxyphenyl)sulfanyl-2,3-dihydroindol-5-yl]methyl]imidazolidine-2,4-dione
CID 162532077
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
1-[5-[2-[4-(cyclopropylmethoxy)-1H-pyrrol-2-yl]propylsulfonyl]pentyl]imidazolidine-2,4-dione
CID 158116112
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
1-[5-[[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]amino]sulfanylpentyl]imidazolidin-2-one
CID 162532127
1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]sulfanylpentyl]imidazolidine-2,4-dione
CID 145227574
N-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 134553913

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione?
The IUPAC name of 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione (CID 162531923) is 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione is O=C1CN(CCCO)C(=O)N1.c1cc(OCC2CC2)cc(SN2CCCCC2)c1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione?
The InChIKey is VZHDQOICSCIUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS.C6H10N2O3/c1-2-9-16(10-3-1)18-15-6-4-5-14(11-15)17-12-13-7-8-13;9-3-1-2-8-4-5(10)7-6(8)11/h4-6,11,13H,1-3,7-10,12H2;9H,1-4H2,(H,7,10,11).
What are the key properties of 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione?
1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione has a molecular weight of 421.56 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)phenyl]sulfanylpiperidine;1-(3-hydroxypropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 162531923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).