5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

C22H27N3O3S — CID 45182819

IUPAC5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCOc1ccccc1CN1CCC(C2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1
InChIInChI=1S/C22H27N3O3S/c1-22(20(26)25(21(27)23-22)13-16-9-12-29-15-16)18-7-10-24(11-8-18)14-17-5-3-4-6-19(17)28-2/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyWJXXIXJHUSEQPM-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.48
Rot. Bonds6

About 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 45182819) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
PubChem CID45182819
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
SMILESCOc1ccccc1CN1CCC(C2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1
InChIInChI=1S/C22H27N3O3S/c1-22(20(26)25(21(27)23-22)13-16-9-12-29-15-16)18-7-10-24(11-8-18)14-17-5-3-4-6-19(17)28-2/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyWJXXIXJHUSEQPM-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.48
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 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione (CID 45182819) is 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is COc1ccccc1CN1CCC(C2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1.
What is the InChIKey of 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is WJXXIXJHUSEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-22(20(26)25(21(27)23-22)13-16-9-12-29-15-16)18-7-10-24(11-8-18)14-17-5-3-4-6-19(17)28-2/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione?
5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 413.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).