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

C15H21N3O3S3 — CID 100578034

IUPAC(1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCc1nc(/C=C2/SCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cs1
InChIInChI=1S/C15H21N3O3S3/c1-11-16-13(10-23-11)9-14-18(7-8-22-14)15(19)12-3-5-17(6-4-12)24(2,20)21/h9-10,12H,3-8H2,1-2H3/b14-9+
InChIKeyXLLJFHQGKUZUHU-NTEUORMPSA-N
MW387.55 g/mol
LogP2.00
Rot. Bonds3

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

(1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone (PubChem CID 100578034) has the molecular formula C15H21N3O3S3 and a molecular weight of 387.55 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
PubChem CID100578034
Molecular FormulaC15H21N3O3S3
Molecular Weight387.55 g/mol
Exact Mass387.07
IUPAC Name(1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
SMILESCc1nc(/C=C2/SCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cs1
InChIInChI=1S/C15H21N3O3S3/c1-11-16-13(10-23-11)9-14-18(7-8-22-14)15(19)12-3-5-17(6-4-12)24(2,20)21/h9-10,12H,3-8H2,1-2H3/b14-9+
InChIKeyXLLJFHQGKUZUHU-NTEUORMPSA-N
XLogP2.00
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56562878
1-[(1,1-Dioxido-2,3-dihydro-3-thienyl)acetyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
CID 91767251
8-Methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97493864
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 100031898
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 100031900
(1-ethylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
CID 100578043
[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
CID 100578056
N-cyclohexyl-N-[2-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]-2-oxoethyl]methanesulfonamide
CID 100578068
1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]butan-1-one
CID 100578571
2-methyl-1-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]propan-1-one
CID 100578582
cyclohexyl-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
CID 100578606
cyclopropyl-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone
CID 100578618

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone (CID 100578034) is (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone is Cc1nc(/C=C2/SCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cs1.
What is the InChIKey of (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
The InChIKey is XLLJFHQGKUZUHU-NTEUORMPSA-N. The full InChI is InChI=1S/C15H21N3O3S3/c1-11-16-13(10-23-11)9-14-18(7-8-22-14)15(19)12-3-5-17(6-4-12)24(2,20)21/h9-10,12H,3-8H2,1-2H3/b14-9+.
What are the key properties of (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone?
(1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone has a molecular weight of 387.55 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-4-yl)-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 100578034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).