2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole

C20H23N3O3S3 — CID 50835831

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)sc3C)CC2)cc1
InChIInChI=1S/C20H23N3O3S3/c1-14-13-27-20(21-14)18-12-19(15(2)28-18)29(24,25)23-10-8-22(9-11-23)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyHRNMOLCJIINIOH-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.01
Rot. Bonds5

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole (PubChem CID 50835831) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole
PubChem CID50835831
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)sc3C)CC2)cc1
InChIInChI=1S/C20H23N3O3S3/c1-14-13-27-20(21-14)18-12-19(15(2)28-18)29(24,25)23-10-8-22(9-11-23)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11H2,1-3H3
InChIKeyHRNMOLCJIINIOH-UHFFFAOYSA-N
XLogP4.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
CID 53041516
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822112
2-methyl-4-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,3-thiazole
CID 50843856
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2992112
5-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822109
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
CID 53041558
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
CID 50835167
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole (CID 50835831) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole is COc1ccc(N2CCN(S(=O)(=O)c3cc(-c4nc(C)cs4)sc3C)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is HRNMOLCJIINIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-14-13-27-20(21-14)18-12-19(15(2)28-18)29(24,25)23-10-8-22(9-11-23)16-4-6-17(26-3)7-5-16/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 449.62 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 50835831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).