3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H27N5O2S — CID 9244912

IUPAC3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1CCC2(CC1)NC(=O)N(CN1CCC[C@H](c3nc4ccccc4s3)C1)C2=O
InChIInChI=1S/C21H27N5O2S/c1-24-11-8-21(9-12-24)19(27)26(20(28)23-21)14-25-10-4-5-15(13-25)18-22-16-6-2-3-7-17(16)29-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,23,28)/t15-/m0/s1
InChIKeyVZTIDYAPSKQYOA-HNNXBMFYSA-N
MW413.55 g/mol
LogP2.45
Rot. Bonds3

About 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 9244912) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID9244912
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1CCC2(CC1)NC(=O)N(CN1CCC[C@H](c3nc4ccccc4s3)C1)C2=O
InChIInChI=1S/C21H27N5O2S/c1-24-11-8-21(9-12-24)19(27)26(20(28)23-21)14-25-10-4-5-15(13-25)18-22-16-6-2-3-7-17(16)29-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,23,28)/t15-/m0/s1
InChIKeyVZTIDYAPSKQYOA-HNNXBMFYSA-N
XLogP2.45
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.45
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

(5S)-3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione
CID 51887059
3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-benzyl-5-phenylimidazolidine-2,4-dione
CID 17481393
1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9279657
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 8576352
(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
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
(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
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
(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
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 9244912) is 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1CCC2(CC1)NC(=O)N(CN1CCC[C@H](c3nc4ccccc4s3)C1)C2=O.
What is the InChIKey of 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VZTIDYAPSKQYOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-24-11-8-21(9-12-24)19(27)26(20(28)23-21)14-25-10-4-5-15(13-25)18-22-16-6-2-3-7-17(16)29-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,23,28)/t15-/m0/s1.
What are the key properties of 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 413.55 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9244912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).