1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone

C22H25N3O2S2 — CID 41320853

IUPAC1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)CSc4ccc(OC)cc4)CC3)sc2c1
InChIInChI=1S/C22H25N3O2S2/c1-3-16-4-9-19-20(14-16)29-22(23-19)25-12-10-24(11-13-25)21(26)15-28-18-7-5-17(27-2)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyZVVNPZSXXVGLED-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.31
Rot. Bonds6

About 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 41320853) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID41320853
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)CSc4ccc(OC)cc4)CC3)sc2c1
InChIInChI=1S/C22H25N3O2S2/c1-3-16-4-9-19-20(14-16)29-22(23-19)25-12-10-24(11-13-25)21(26)15-28-18-7-5-17(27-2)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyZVVNPZSXXVGLED-UHFFFAOYSA-N
XLogP4.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115100
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7539057
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7538941
2-(4-methoxyphenyl)sulfanyl-1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 25319613
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108732930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (CID 41320853) is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is CCc1ccc2nc(N3CCN(C(=O)CSc4ccc(OC)cc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is ZVVNPZSXXVGLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-3-16-4-9-19-20(14-16)29-22(23-19)25-12-10-24(11-13-25)21(26)15-28-18-7-5-17(27-2)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 427.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 41320853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).