(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

C21H22N4O4 — CID 95196915

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESO=C1N[C@](c2cccnc2)(C2CCNCC2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O4/c26-19-21(15-5-8-22-9-6-15,16-2-1-7-23-11-16)24-20(27)25(19)12-14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10-11,15,22H,5-6,8-9,12-13H2,(H,24,27)/t21-/m0/s1
InChIKeyDSMLKYQJQZWCMP-NRFANRHFSA-N
MW394.43 g/mol
LogP1.76
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione (PubChem CID 95196915) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione
PubChem CID95196915
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESO=C1N[C@](c2cccnc2)(C2CCNCC2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O4/c26-19-21(15-5-8-22-9-6-15,16-2-1-7-23-11-16)24-20(27)25(19)12-14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10-11,15,22H,5-6,8-9,12-13H2,(H,24,27)/t21-/m0/s1
InChIKeyDSMLKYQJQZWCMP-NRFANRHFSA-N
XLogP1.76
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione
CID 118759898
(5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione
CID 95217052
(5R)-3-(2,2-difluoroethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione
CID 95200931
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
3-(1,3-benzodioxol-5-ylmethyl)-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7264231
(5R)-5-(2-phenylethyl)-5-piperidin-4-yl-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
CID 95221358
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 25437321
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-(2-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 7180504
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylphenyl)-5-phenylimidazolidine-2,4-dione
CID 9291310
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 42164166

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione (CID 95196915) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione is O=C1N[C@](c2cccnc2)(C2CCNCC2)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione?
The InChIKey is DSMLKYQJQZWCMP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-19-21(15-5-8-22-9-6-15,16-2-1-7-23-11-16)24-20(27)25(19)12-14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10-11,15,22H,5-6,8-9,12-13H2,(H,24,27)/t21-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione?
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione is sourced from PubChem (CID 95196915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).