1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C19H21N5O2S3 — CID 55824722

IUPAC1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)CSc4nncs4)CC3)cs2)cc1
InChIInChI=1S/C19H21N5O2S3/c1-26-16-4-2-14(3-5-16)18-21-15(11-27-18)10-23-6-8-24(9-7-23)17(25)12-28-19-22-20-13-29-19/h2-5,11,13H,6-10,12H2,1H3
InChIKeyNIYFRCBYVOKQAV-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.11
Rot. Bonds7

About 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 55824722) has the molecular formula C19H21N5O2S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID55824722
Molecular FormulaC19H21N5O2S3
Molecular Weight447.61 g/mol
Exact Mass447.09
IUPAC Name1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCOc1ccc(-c2nc(CN3CCN(C(=O)CSc4nncs4)CC3)cs2)cc1
InChIInChI=1S/C19H21N5O2S3/c1-26-16-4-2-14(3-5-16)18-21-15(11-27-18)10-23-6-8-24(9-7-23)17(25)12-28-19-22-20-13-29-19/h2-5,11,13H,6-10,12H2,1H3
InChIKeyNIYFRCBYVOKQAV-UHFFFAOYSA-N
XLogP3.11
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone with MolForge

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Related Compounds

1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
2-(1,3,4-thiadiazol-2-ylsulfanyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 55851667
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55689789
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 46458577
2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
(3-methoxy-4-methylphenyl)-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 46577232
methyl 4-[4-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]benzoate
CID 47087871
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121
N-[furan-2-yl(phenyl)methyl]-4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxamide
CID 112834644
2-(4-chlorophenoxy)-1-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]ethanone
CID 55888045
1,3-benzodioxol-4-yl-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 55820327

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 55824722) is 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is COc1ccc(-c2nc(CN3CCN(C(=O)CSc4nncs4)CC3)cs2)cc1.
What is the InChIKey of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is NIYFRCBYVOKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S3/c1-26-16-4-2-14(3-5-16)18-21-15(11-27-18)10-23-6-8-24(9-7-23)17(25)12-28-19-22-20-13-29-19/h2-5,11,13H,6-10,12H2,1H3.
What are the key properties of 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 447.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 55824722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).