1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

C24H29N3O2S — CID 43982800

IUPAC1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)COc4ccc(C(C)C)cc4)CC3)nc2c1C
InChIInChI=1S/C24H29N3O2S/c1-16(2)19-6-8-20(9-7-19)29-15-22(28)26-11-13-27(14-12-26)24-25-23-18(4)17(3)5-10-21(23)30-24/h5-10,16H,11-15H2,1-4H3
InChIKeyCXHSQFVKVDSAGY-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.76
Rot. Bonds5

About 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 43982800) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID43982800
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)COc4ccc(C(C)C)cc4)CC3)nc2c1C
InChIInChI=1S/C24H29N3O2S/c1-16(2)19-6-8-20(9-7-19)29-15-22(28)26-11-13-27(14-12-26)24-25-23-18(4)17(3)5-10-21(23)30-24/h5-10,16H,11-15H2,1-4H3
InChIKeyCXHSQFVKVDSAGY-UHFFFAOYSA-N
XLogP4.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982820
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 43982860
2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41027368
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 43982161
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982508
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90506459
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 43982800) is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is Cc1ccc2sc(N3CCN(C(=O)COc4ccc(C(C)C)cc4)CC3)nc2c1C.
What is the InChIKey of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is CXHSQFVKVDSAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16(2)19-6-8-20(9-7-19)29-15-22(28)26-11-13-27(14-12-26)24-25-23-18(4)17(3)5-10-21(23)30-24/h5-10,16H,11-15H2,1-4H3.
What are the key properties of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 423.58 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 43982800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).