1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C21H23N3O2S — CID 43982161

IUPAC1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-3-6-17(7-4-15)26-14-20(25)23-9-11-24(12-10-23)21-22-18-8-5-16(2)13-19(18)27-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyILXFACMWBXVVOD-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 43982161) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID43982161
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-3-6-17(7-4-15)26-14-20(25)23-9-11-24(12-10-23)21-22-18-8-5-16(2)13-19(18)27-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyILXFACMWBXVVOD-UHFFFAOYSA-N
XLogP3.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982274
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 43982607
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 108732959
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273630
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903276
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 16953782
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
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
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 43982161) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is ILXFACMWBXVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-3-6-17(7-4-15)26-14-20(25)23-9-11-24(12-10-23)21-22-18-8-5-16(2)13-19(18)27-21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 381.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 43982161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).