[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone

C26H25N3O3S — CID 41116231

IUPAC[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C26H25N3O3S/c1-2-31-22-9-6-10-23-24(22)27-26(33-23)29-17-15-28(16-18-29)25(30)19-11-13-21(14-12-19)32-20-7-4-3-5-8-20/h3-14H,2,15-18H2,1H3
InChIKeyOVSIQJQIQBYNRT-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.45
Rot. Bonds6

About [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone

[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone (PubChem CID 41116231) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
PubChem CID41116231
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C26H25N3O3S/c1-2-31-22-9-6-10-23-24(22)27-26(33-23)29-17-15-28(16-18-29)25(30)19-11-13-21(14-12-19)32-20-7-4-3-5-8-20/h3-14H,2,15-18H2,1H3
InChIKeyOVSIQJQIQBYNRT-UHFFFAOYSA-N
XLogP5.45
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone (CID 41116231) is [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone is CCOc1cccc2sc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)nc12.
What is the InChIKey of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is OVSIQJQIQBYNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-2-31-22-9-6-10-23-24(22)27-26(33-23)29-17-15-28(16-18-29)25(30)19-11-13-21(14-12-19)32-20-7-4-3-5-8-20/h3-14H,2,15-18H2,1H3.
What are the key properties of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone?
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 459.57 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 41116231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).