1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone

C20H21N3O3S2 — CID 8702746

IUPAC1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C20H21N3O3S2/c1-28(25,26)16-7-8-17-18(14-16)27-20(21-17)23-11-9-22(10-12-23)19(24)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeySIKSYGFSDKMHIJ-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.59
Rot. Bonds4

About 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone

1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 8702746) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
PubChem CID8702746
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)c1ccc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C20H21N3O3S2/c1-28(25,26)16-7-8-17-18(14-16)27-20(21-17)23-11-9-22(10-12-23)19(24)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChIKeySIKSYGFSDKMHIJ-UHFFFAOYSA-N
XLogP2.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
2-(4-chlorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25320478
(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18589713
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
3-(4-fluorophenyl)sulfanyl-1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 25320465
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121083710
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone (CID 8702746) is 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone is CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is SIKSYGFSDKMHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-28(25,26)16-7-8-17-18(14-16)27-20(21-17)23-11-9-22(10-12-23)19(24)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3.
What are the key properties of 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 415.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 8702746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).