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

C25H26N4O3S — CID 17401139

IUPAC3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)NC(CCc2ccccc2)C1=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H26N4O3S/c30-22(16-29-24(31)20(27-25(29)32)11-10-17-6-2-1-3-7-17)28-14-12-18(13-15-28)23-26-19-8-4-5-9-21(19)33-23/h1-9,18,20H,10-16H2,(H,27,32)
InChIKeyXKXSSKMZOKVAHE-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.56
Rot. Bonds6

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

3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 17401139) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID17401139
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)NC(CCc2ccccc2)C1=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H26N4O3S/c30-22(16-29-24(31)20(27-25(29)32)11-10-17-6-2-1-3-7-17)28-14-12-18(13-15-28)23-26-19-8-4-5-9-21(19)33-23/h1-9,18,20H,10-16H2,(H,27,32)
InChIKeyXKXSSKMZOKVAHE-UHFFFAOYSA-N
XLogP3.56
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9152719
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
(5R)-3-(2-oxopropyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2598130
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119830419
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 17401139) is 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is O=C(CN1C(=O)NC(CCc2ccccc2)C1=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is XKXSSKMZOKVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c30-22(16-29-24(31)20(27-25(29)32)11-10-17-6-2-1-3-7-17)28-14-12-18(13-15-28)23-26-19-8-4-5-9-21(19)33-23/h1-9,18,20H,10-16H2,(H,27,32).
What are the key properties of 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 462.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 17401139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).