[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone

C21H28N4O2S — CID 3478297

IUPAC[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)C2CCCN(c3nc(Cc4ccccc4)ns3)C2)CC(C)O1
InChIInChI=1S/C21H28N4O2S/c1-15-12-25(13-16(2)27-15)20(26)18-9-6-10-24(14-18)21-22-19(23-28-21)11-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3
InChIKeyWZBSHMGUEHRYRF-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.98
Rot. Bonds4

About [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone

[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 3478297) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID3478297
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)C2CCCN(c3nc(Cc4ccccc4)ns3)C2)CC(C)O1
InChIInChI=1S/C21H28N4O2S/c1-15-12-25(13-16(2)27-15)20(26)18-9-6-10-24(14-18)21-22-19(23-28-21)11-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3
InChIKeyWZBSHMGUEHRYRF-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 3899521
1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylic acid
CID 5236137
ethyl 4-[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 3927173
[(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7414456
[(3S)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7482379
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 4011502
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[(2S)-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 7397492
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
CID 3550657
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 3975297
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362

Frequently Asked Questions

What is the IUPAC name of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 3478297) is [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)C2CCCN(c3nc(Cc4ccccc4)ns3)C2)CC(C)O1.
What is the InChIKey of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is WZBSHMGUEHRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-12-25(13-16(2)27-15)20(26)18-9-6-10-24(14-18)21-22-19(23-28-21)11-17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,6,9-14H2,1-2H3.
What are the key properties of [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
[1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 400.55 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-benzyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 3478297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).