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

C22H25N3O3S2 — CID 41139683

IUPAC1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)nc2c1C
InChIInChI=1S/C22H25N3O3S2/c1-15-4-9-19-21(16(15)2)23-22(29-19)25-12-10-24(11-13-25)20(26)14-17-5-7-18(8-6-17)30(3,27)28/h4-9H,10-14H2,1-3H3
InChIKeyABMVFDOWCKUUAZ-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.21
Rot. Bonds4

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

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 41139683) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID41139683
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)nc2c1C
InChIInChI=1S/C22H25N3O3S2/c1-15-4-9-19-21(16(15)2)23-22(29-19)25-12-10-24(11-13-25)20(26)14-17-5-7-18(8-6-17)30(3,27)28/h4-9H,10-14H2,1-3H3
InChIKeyABMVFDOWCKUUAZ-UHFFFAOYSA-N
XLogP3.21
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597390
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7294798
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7294801
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 41028543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 41139683) is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is Cc1ccc2sc(N3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)nc2c1C.
What is the InChIKey of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is ABMVFDOWCKUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-15-4-9-19-21(16(15)2)23-22(29-19)25-12-10-24(11-13-25)20(26)14-17-5-7-18(8-6-17)30(3,27)28/h4-9H,10-14H2,1-3H3.
What are the key properties of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 443.59 g/mol, XLogP of 3.21, 4 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-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 41139683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).