[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone

C20H29N3O4S2 — CID 18224881

IUPAC[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCC1CS/C(=N\c2ccc(OC)cc2)N1C(=O)C1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C20H29N3O4S2/c1-4-17-14-28-20(21-16-6-8-18(27-3)9-7-16)23(17)19(24)15-10-12-22(13-11-15)29(25,26)5-2/h6-9,15,17H,4-5,10-14H2,1-3H3/b21-20-
InChIKeyITWRHEGIWGZWAJ-MRCUWXFGSA-N
MW439.60 g/mol
LogP3.10
Rot. Bonds6

About [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone

[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 18224881) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID18224881
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC Name[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCC1CS/C(=N\c2ccc(OC)cc2)N1C(=O)C1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C20H29N3O4S2/c1-4-17-14-28-20(21-16-6-8-18(27-3)9-7-16)23(17)19(24)15-10-12-22(13-11-15)29(25,26)5-2/h6-9,15,17H,4-5,10-14H2,1-3H3/b21-20-
InChIKeyITWRHEGIWGZWAJ-MRCUWXFGSA-N
XLogP3.10
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-[4-(methoxymethyl)phenyl]methanone
CID 18284741
1-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-3-phenylpropan-1-one
CID 7916332
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
3-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidine-3-carbonyl]-10,10-dioxothioxanthen-9-one
CID 2122426
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 1075480
1-(1-benzylsulfonylpiperidine-4-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966869
3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4578096
1-benzylsulfonyl-N-ethyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 55690537
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
N-(2-amino-2-ethylbutyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 119639873

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 18224881) is [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is CCC1CS/C(=N\c2ccc(OC)cc2)N1C(=O)C1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is ITWRHEGIWGZWAJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-4-17-14-28-20(21-16-6-8-18(27-3)9-7-16)23(17)19(24)15-10-12-22(13-11-15)29(25,26)5-2/h6-9,15,17H,4-5,10-14H2,1-3H3/b21-20-.
What are the key properties of [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 439.60 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 18224881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).