(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione

C28H26N4O3S — CID 41157222

IUPAC(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O
InChIInChI=1S/C28H26N4O3S/c1-28(21-12-6-9-18-8-2-3-11-20(18)21)26(34)32(27(35)30-28)17-24(33)31-15-7-10-19(16-31)25-29-22-13-4-5-14-23(22)36-25/h2-6,8-9,11-14,19H,7,10,15-17H2,1H3,(H,30,35)/t19-,28+/m1/s1
InChIKeyAQRITKWJCVPBRE-GDJIYFAZSA-N
MW498.61 g/mol
LogP4.62
Rot. Bonds4

About (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione

(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione (PubChem CID 41157222) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
PubChem CID41157222
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O
InChIInChI=1S/C28H26N4O3S/c1-28(21-12-6-9-18-8-2-3-11-20(18)21)26(34)32(27(35)30-28)17-24(33)31-15-7-10-19(16-31)25-29-22-13-4-5-14-23(22)36-25/h2-6,8-9,11-14,19H,7,10,15-17H2,1H3,(H,30,35)/t19-,28+/m1/s1
InChIKeyAQRITKWJCVPBRE-GDJIYFAZSA-N
XLogP4.62
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.62
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

(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 8576352
(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
(3S)-3'-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 40895973
3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 97269250
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 17470334
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione
CID 167567721
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
5-methyl-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 46674957
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
(5R)-3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 100885751
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione (CID 41157222) is (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione is C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O.
What is the InChIKey of (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The InChIKey is AQRITKWJCVPBRE-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-28(21-12-6-9-18-8-2-3-11-20(18)21)26(34)32(27(35)30-28)17-24(33)31-15-7-10-19(16-31)25-29-22-13-4-5-14-23(22)36-25/h2-6,8-9,11-14,19H,7,10,15-17H2,1H3,(H,30,35)/t19-,28+/m1/s1.
What are the key properties of (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
(5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione has a molecular weight of 498.61 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione is sourced from PubChem (CID 41157222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).