[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone

C20H23N3O3S2 — CID 170402706

IUPAC[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C2Nc3ccccc3S2)CC1
InChIInChI=1S/C20H23N3O3S2/c1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-10,20-21H,2,11-14H2,1H3
InChIKeyJUBPHPNYMSTDIX-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.74
Rot. Bonds4

About [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone

[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (PubChem CID 170402706) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
PubChem CID170402706
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(C2Nc3ccccc3S2)CC1
InChIInChI=1S/C20H23N3O3S2/c1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-10,20-21H,2,11-14H2,1H3
InChIKeyJUBPHPNYMSTDIX-UHFFFAOYSA-N
XLogP2.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 119166683
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124591302
4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
CID 66084710
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-ethylsulfonylphenyl)methanone
CID 120818688
[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55747004
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (CID 170402706) is [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C2Nc3ccccc3S2)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The InChIKey is JUBPHPNYMSTDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-10,20-21H,2,11-14H2,1H3.
What are the key properties of [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
[4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone has a molecular weight of 417.56 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is sourced from PubChem (CID 170402706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).