1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone

C22H25N3O4S — CID 43982447

IUPAC1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)COc4cccc(OC)c4)CC3)nc12
InChIInChI=1S/C22H25N3O4S/c1-3-28-18-8-5-9-19-21(18)23-22(30-19)25-12-10-24(11-13-25)20(26)15-29-17-7-4-6-16(14-17)27-2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyYEGPJIRNAFSAIH-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.43
Rot. Bonds7

About 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone (PubChem CID 43982447) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
PubChem CID43982447
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)COc4cccc(OC)c4)CC3)nc12
InChIInChI=1S/C22H25N3O4S/c1-3-28-18-8-5-9-19-21(18)23-22(30-19)25-12-10-24(11-13-25)20(26)15-29-17-7-4-6-16(14-17)27-2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyYEGPJIRNAFSAIH-UHFFFAOYSA-N
XLogP3.43
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982642
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7539470
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone (CID 43982447) is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone is CCOc1cccc2sc(N3CCN(C(=O)COc4cccc(OC)c4)CC3)nc12.
What is the InChIKey of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The InChIKey is YEGPJIRNAFSAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-28-18-8-5-9-19-21(18)23-22(30-19)25-12-10-24(11-13-25)20(26)15-29-17-7-4-6-16(14-17)27-2/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone has a molecular weight of 427.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone is sourced from PubChem (CID 43982447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).