1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone

C21H23N3O2S2 — CID 7539057

IUPAC1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCCOc1ccc2nc(N3CCN(C(=O)CSc4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H23N3O2S2/c1-2-26-16-8-9-18-19(14-16)28-21(22-18)24-12-10-23(11-13-24)20(25)15-27-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyGAQQOICFDXQXCG-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.14
Rot. Bonds6

About 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 7539057) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID7539057
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCCOc1ccc2nc(N3CCN(C(=O)CSc4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H23N3O2S2/c1-2-26-16-8-9-18-19(14-16)28-21(22-18)24-12-10-23(11-13-24)20(25)15-27-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyGAQQOICFDXQXCG-UHFFFAOYSA-N
XLogP4.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272482
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41115241
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362779
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
(4-benzylpiperazin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 20883791
2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone (CID 7539057) is 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone is CCOc1ccc2nc(N3CCN(C(=O)CSc4ccccc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is GAQQOICFDXQXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-2-26-16-8-9-18-19(14-16)28-21(22-18)24-12-10-23(11-13-24)20(25)15-27-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 413.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 7539057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).