2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole

C17H18N4O2S3 — CID 30868756

IUPAC2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C17H18N4O2S3/c22-26(23,14-3-1-5-18-11-14)21-8-6-20(7-9-21)12-17-19-15(13-25-17)16-4-2-10-24-16/h1-5,10-11,13H,6-9,12H2
InChIKeyPHPQEVFXNSBLIF-UHFFFAOYSA-N
MW406.56 g/mol
LogP2.77
Rot. Bonds5

About 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole

2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole (PubChem CID 30868756) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole
PubChem CID30868756
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC Name2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole
SMILESO=S(=O)(c1cccnc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C17H18N4O2S3/c22-26(23,14-3-1-5-18-11-14)21-8-6-20(7-9-21)12-17-19-15(13-25-17)16-4-2-10-24-16/h1-5,10-11,13H,6-9,12H2
InChIKeyPHPQEVFXNSBLIF-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole (CID 30868756) is 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole is O=S(=O)(c1cccnc1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole?
The InChIKey is PHPQEVFXNSBLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c22-26(23,14-3-1-5-18-11-14)21-8-6-20(7-9-21)12-17-19-15(13-25-17)16-4-2-10-24-16/h1-5,10-11,13H,6-9,12H2.
What are the key properties of 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole?
2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole has a molecular weight of 406.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 30868756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).