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

C22H25N3O2S — CID 7539479

IUPAC(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4ccc(C)cc4C)CC3)nc12
InChIInChI=1S/C22H25N3O2S/c1-4-27-18-6-5-7-19-20(18)23-22(28-19)25-12-10-24(11-13-25)21(26)17-9-8-15(2)14-16(17)3/h5-9,14H,4,10-13H2,1-3H3
InChIKeyNPVISJKESNMYTC-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.27
Rot. Bonds4

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

(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539479) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539479
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4ccc(C)cc4C)CC3)nc12
InChIInChI=1S/C22H25N3O2S/c1-4-27-18-6-5-7-19-20(18)23-22(28-19)25-12-10-24(11-13-25)21(26)17-9-8-15(2)14-16(17)3/h5-9,14H,4,10-13H2,1-3H3
InChIKeyNPVISJKESNMYTC-UHFFFAOYSA-N
XLogP4.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
[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-phenoxyphenyl)methanone
CID 41116231
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
(2,4-dimethylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415517
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081648
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 43983107
(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982462
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539479) is (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCOc1cccc2sc(N3CCN(C(=O)c4ccc(C)cc4C)CC3)nc12.
What is the InChIKey of (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is NPVISJKESNMYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-27-18-6-5-7-19-20(18)23-22(28-19)25-12-10-24(11-13-25)21(26)17-9-8-15(2)14-16(17)3/h5-9,14H,4,10-13H2,1-3H3.
What are the key properties of (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 395.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).