1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone

C25H25N3O2S — CID 43982820

IUPAC1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
SMILESCc1ccc2sc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)nc2c1C
InChIInChI=1S/C25H25N3O2S/c1-17-7-10-22-24(18(17)2)26-25(31-22)28-13-11-27(12-14-28)23(29)16-30-21-9-8-19-5-3-4-6-20(19)15-21/h3-10,15H,11-14,16H2,1-2H3
InChIKeyJMANVAOHULUNLT-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.79
Rot. Bonds4

About 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone

1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 43982820) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
PubChem CID43982820
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
SMILESCc1ccc2sc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)nc2c1C
InChIInChI=1S/C25H25N3O2S/c1-17-7-10-22-24(18(17)2)26-25(31-22)28-13-11-27(12-14-28)23(29)16-30-21-9-8-19-5-3-4-6-20(19)15-21/h3-10,15H,11-14,16H2,1-2H3
InChIKeyJMANVAOHULUNLT-UHFFFAOYSA-N
XLogP4.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone with MolForge

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Related Compounds

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-(4-propan-2-ylphenoxy)ethanone
CID 43982800
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982508
2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41027368
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982274
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 43982860
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982642
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399
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-methylpropan-1-one
CID 7577711
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
The IUPAC name of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone (CID 43982820) is 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone is Cc1ccc2sc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)nc2c1C.
What is the InChIKey of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
The InChIKey is JMANVAOHULUNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-7-10-22-24(18(17)2)26-25(31-22)28-13-11-27(12-14-28)23(29)16-30-21-9-8-19-5-3-4-6-20(19)15-21/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 431.56 g/mol, XLogP of 4.79, 4 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-naphthalen-2-yloxyethanone is sourced from PubChem (CID 43982820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).