2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole

C20H23N3O2S3 — CID 2810366

IUPAC2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cs1
InChIInChI=1S/C20H23N3O2S3/c1-16-21-18(15-26-16)19-7-8-20(27-19)28(24,25)23-13-11-22(12-14-23)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyAPWJXXSEXKRIOG-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.73
Rot. Bonds6

About 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole

2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole (PubChem CID 2810366) has the molecular formula C20H23N3O2S3 and a molecular weight of 433.62 g/mol. Its IUPAC name is 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
PubChem CID2810366
Molecular FormulaC20H23N3O2S3
Molecular Weight433.62 g/mol
Exact Mass433.10
IUPAC Name2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cs1
InChIInChI=1S/C20H23N3O2S3/c1-16-21-18(15-26-16)19-7-8-20(27-19)28(24,25)23-13-11-22(12-14-23)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyAPWJXXSEXKRIOG-UHFFFAOYSA-N
XLogP3.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole (CID 2810366) is 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cs1.
What is the InChIKey of 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
The InChIKey is APWJXXSEXKRIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S3/c1-16-21-18(15-26-16)19-7-8-20(27-19)28(24,25)23-13-11-22(12-14-23)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole?
2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole has a molecular weight of 433.62 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[4-(2-phenylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 2810366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).