[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone

C20H23N3O3S2 — CID 145404836

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone
SMILESCCS(=O)(=O)C1=CCCC=C1C(=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/h4-5,7-10H,2-3,6,11-14H2,1H3
InChIKeyGNDNCHFJSSKVMF-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.98
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone (PubChem CID 145404836) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone
PubChem CID145404836
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone
SMILESCCS(=O)(=O)C1=CCCC=C1C(=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/h4-5,7-10H,2-3,6,11-14H2,1H3
InChIKeyGNDNCHFJSSKVMF-UHFFFAOYSA-N
XLogP2.98
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
1,3-benzothiazol-2-yl-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319372
3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one
CID 46979077

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone (CID 145404836) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone is CCS(=O)(=O)C1=CCCC=C1C(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is GNDNCHFJSSKVMF-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/h4-5,7-10H,2-3,6,11-14H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 417.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(6-ethylsulfonylcyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 145404836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).