1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone

C23H27N3O3S2 — CID 41146429

IUPAC1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
SMILESCCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-4-31(28,29)19-8-6-18(7-9-19)15-21(27)25-11-13-26(14-12-25)23-24-22-17(3)16(2)5-10-20(22)30-23/h5-10H,4,11-15H2,1-3H3
InChIKeyLQBXVCZHKQXIPO-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.60
Rot. Bonds5

About 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone (PubChem CID 41146429) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
PubChem CID41146429
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
SMILESCCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-4-31(28,29)19-8-6-18(7-9-19)15-21(27)25-11-13-26(14-12-25)23-24-22-17(3)16(2)5-10-20(22)30-23/h5-10H,4,11-15H2,1-3H3
InChIKeyLQBXVCZHKQXIPO-UHFFFAOYSA-N
XLogP3.60
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone?
The IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone (CID 41146429) is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone is CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone?
The InChIKey is LQBXVCZHKQXIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-4-31(28,29)19-8-6-18(7-9-19)15-21(27)25-11-13-26(14-12-25)23-24-22-17(3)16(2)5-10-20(22)30-23/h5-10H,4,11-15H2,1-3H3.
What are the key properties of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone?
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone has a molecular weight of 457.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone is sourced from PubChem (CID 41146429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).