1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione

C21H27N3O2S — CID 9279657

IUPAC1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione
SMILESCCC1(C)CC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C(=O)C1
InChIInChI=1S/C21H27N3O2S/c1-3-21(2)11-18(25)24(19(26)12-21)14-23-10-6-7-15(13-23)20-22-16-8-4-5-9-17(16)27-20/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3/t15-/m0/s1
InChIKeyJYDIOECHQVYCHM-HNNXBMFYSA-N
MW385.53 g/mol
LogP4.00
Rot. Bonds4

About 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione

1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione (PubChem CID 9279657) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione
PubChem CID9279657
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione
SMILESCCC1(C)CC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C(=O)C1
InChIInChI=1S/C21H27N3O2S/c1-3-21(2)11-18(25)24(19(26)12-21)14-23-10-6-7-15(13-23)20-22-16-8-4-5-9-17(16)27-20/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3/t15-/m0/s1
InChIKeyJYDIOECHQVYCHM-HNNXBMFYSA-N
XLogP4.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
(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
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione
CID 167567721
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
The IUPAC name of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione (CID 9279657) is 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione is CCC1(C)CC(=O)N(CN2CCC[C@H](c3nc4ccccc4s3)C2)C(=O)C1.
What is the InChIKey of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
The InChIKey is JYDIOECHQVYCHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-21(2)11-18(25)24(19(26)12-21)14-23-10-6-7-15(13-23)20-22-16-8-4-5-9-17(16)27-20/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione?
1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione has a molecular weight of 385.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione is sourced from PubChem (CID 9279657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).