3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C18H19N3O3S3 — CID 2079871

IUPAC3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H19N3O3S3/c22-17(8-7-16-19-14-4-1-2-5-15(14)26-16)20-9-11-21(12-10-20)27(23,24)18-6-3-13-25-18/h1-6,13H,7-12H2
InChIKeyZOPBGPPQQAYOIR-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.82
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 2079871) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID2079871
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H19N3O3S3/c22-17(8-7-16-19-14-4-1-2-5-15(14)26-16)20-9-11-21(12-10-20)27(23,24)18-6-3-13-25-18/h1-6,13H,7-12H2
InChIKeyZOPBGPPQQAYOIR-UHFFFAOYSA-N
XLogP2.82
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 2079871) is 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is ZOPBGPPQQAYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c22-17(8-7-16-19-14-4-1-2-5-15(14)26-16)20-9-11-21(12-10-20)27(23,24)18-6-3-13-25-18/h1-6,13H,7-12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 421.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2079871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).