3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione

C23H33FN4O3S — CID 45250108

IUPAC3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCSCC(=O)N1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1
InChIInChI=1S/C23H33FN4O3S/c1-26(2)10-5-11-28-21(30)23(25-22(28)31,15-17-6-4-7-19(24)14-17)18-8-12-27(13-9-18)20(29)16-32-3/h4,6-7,14,18H,5,8-13,15-16H2,1-3H3,(H,25,31)
InChIKeyRIKKTYRLGDTVGS-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.21
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione

3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45250108) has the molecular formula C23H33FN4O3S and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID45250108
Molecular FormulaC23H33FN4O3S
Molecular Weight464.61 g/mol
Exact Mass464.23
IUPAC Name3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCSCC(=O)N1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1
InChIInChI=1S/C23H33FN4O3S/c1-26(2)10-5-11-28-21(30)23(25-22(28)31,15-17-6-4-7-19(24)14-17)18-8-12-27(13-9-18)20(29)16-32-3/h4,6-7,14,18H,5,8-13,15-16H2,1-3H3,(H,25,31)
InChIKeyRIKKTYRLGDTVGS-UHFFFAOYSA-N
XLogP2.21
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45250108) is 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione is CSCC(=O)N1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is RIKKTYRLGDTVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3S/c1-26(2)10-5-11-28-21(30)23(25-22(28)31,15-17-6-4-7-19(24)14-17)18-8-12-27(13-9-18)20(29)16-32-3/h4,6-7,14,18H,5,8-13,15-16H2,1-3H3,(H,25,31).
What are the key properties of 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 464.61 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45250108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).