3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C25H26N4O4S — CID 55416101

IUPAC3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(C2(C)NC(=O)N(CC(=O)N3CCCCC3c3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C25H26N4O4S/c1-25(16-10-12-17(33-2)13-11-16)23(31)29(24(32)27-25)15-21(30)28-14-6-5-8-19(28)22-26-18-7-3-4-9-20(18)34-22/h3-4,7,9-13,19H,5-6,8,14-15H2,1-2H3,(H,27,32)
InChIKeyZLSSCAORTLVLFC-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.83
Rot. Bonds5

About 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione

3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 55416101) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID55416101
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(C2(C)NC(=O)N(CC(=O)N3CCCCC3c3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C25H26N4O4S/c1-25(16-10-12-17(33-2)13-11-16)23(31)29(24(32)27-25)15-21(30)28-14-6-5-8-19(28)22-26-18-7-3-4-9-20(18)34-22/h3-4,7,9-13,19H,5-6,8,14-15H2,1-2H3,(H,27,32)
InChIKeyZLSSCAORTLVLFC-UHFFFAOYSA-N
XLogP3.83
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 41193621
(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41183639
5-(4-fluorophenyl)-3-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 42937258
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
(5S)-3-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 41176561
3-(1,3-benzothiazol-2-ylmethyl)-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42898025
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
(5S)-5-(4-methoxyphenyl)-5-methyl-3-[2-oxo-2-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 52501154
(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229
(5S)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(6-methoxynaphthalen-2-yl)-5-methylimidazolidine-2,4-dione
CID 41311848
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 55416101) is 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione is COc1ccc(C2(C)NC(=O)N(CC(=O)N3CCCCC3c3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is ZLSSCAORTLVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-25(16-10-12-17(33-2)13-11-16)23(31)29(24(32)27-25)15-21(30)28-14-6-5-8-19(28)22-26-18-7-3-4-9-20(18)34-22/h3-4,7,9-13,19H,5-6,8,14-15H2,1-2H3,(H,27,32).
What are the key properties of 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 478.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 55416101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).