5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C20H23N5O3S3 — CID 26011182

IUPAC5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1nc(Cc2nn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c(=S)o2)cs1
InChIInChI=1S/C20H23N5O3S3/c1-16-21-18(14-30-16)13-19-22-25(20(29)28-19)15-23-8-10-24(11-9-23)31(26,27)12-7-17-5-3-2-4-6-17/h2-7,12,14H,8-11,13,15H2,1H3/b12-7+
InChIKeyPMIZIIKLHOQICN-KPKJPENVSA-N
MW477.64 g/mol
LogP3.14
Rot. Bonds7

About 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 26011182) has the molecular formula C20H23N5O3S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID26011182
Molecular FormulaC20H23N5O3S3
Molecular Weight477.64 g/mol
Exact Mass477.10
IUPAC Name5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1nc(Cc2nn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c(=S)o2)cs1
InChIInChI=1S/C20H23N5O3S3/c1-16-21-18(14-30-16)13-19-22-25(20(29)28-19)15-23-8-10-24(11-9-23)31(26,27)12-7-17-5-3-2-4-6-17/h2-7,12,14H,8-11,13,15H2,1H3/b12-7+
InChIKeyPMIZIIKLHOQICN-KPKJPENVSA-N
XLogP3.14
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9235075
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
CID 74227072
1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 17477615
1-benzyl-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 6216931
3-phenyl-7-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467828
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
1-[2-(4-methoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 17486378
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
N-benzyl-2-[4-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 22109148
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 26011182) is 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is Cc1nc(Cc2nn(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c(=S)o2)cs1.
What is the InChIKey of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is PMIZIIKLHOQICN-KPKJPENVSA-N. The full InChI is InChI=1S/C20H23N5O3S3/c1-16-21-18(14-30-16)13-19-22-25(20(29)28-19)15-23-8-10-24(11-9-23)31(26,27)12-7-17-5-3-2-4-6-17/h2-7,12,14H,8-11,13,15H2,1H3/b12-7+.
What are the key properties of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 477.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 26011182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).