[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone

C16H23N3O3S3 — CID 100578056

IUPAC[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(C)n2)C1
InChIInChI=1S/C16H23N3O3S3/c1-3-25(21,22)18-6-4-5-13(10-18)16(20)19-7-8-23-15(19)9-14-11-24-12(2)17-14/h9,11,13H,3-8,10H2,1-2H3/b15-9+/t13-/m1/s1
InChIKeyVSISHPVQSKYQJF-GULXKOIASA-N
MW401.58 g/mol
LogP2.39
Rot. Bonds4

About [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone

[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone (PubChem CID 100578056) has the molecular formula C16H23N3O3S3 and a molecular weight of 401.58 g/mol. Its IUPAC name is [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
PubChem CID100578056
Molecular FormulaC16H23N3O3S3
Molecular Weight401.58 g/mol
Exact Mass401.09
IUPAC Name[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(C)n2)C1
InChIInChI=1S/C16H23N3O3S3/c1-3-25(21,22)18-6-4-5-13(10-18)16(20)19-7-8-23-15(19)9-14-11-24-12(2)17-14/h9,11,13H,3-8,10H2,1-2H3/b15-9+/t13-/m1/s1
InChIKeyVSISHPVQSKYQJF-GULXKOIASA-N
XLogP2.39
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methylidene]-1,3-thiazolidin-3-yl]methanone
CID 100576291
(1-ethylsulfonylpiperidin-3-yl)-[(2E)-2-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methanone
CID 133203577
1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
CID 100578138
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55760672
[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
CID 126819210
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 79029117
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
(1-propylsulfonylpiperidin-3-yl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714417
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24533422
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone (CID 100578056) is [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone is CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2csc(C)n2)C1.
What is the InChIKey of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The InChIKey is VSISHPVQSKYQJF-GULXKOIASA-N. The full InChI is InChI=1S/C16H23N3O3S3/c1-3-25(21,22)18-6-4-5-13(10-18)16(20)19-7-8-23-15(19)9-14-11-24-12(2)17-14/h9,11,13H,3-8,10H2,1-2H3/b15-9+/t13-/m1/s1.
What are the key properties of [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone has a molecular weight of 401.58 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 100578056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).