1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

C22H25N3O2S — CID 9237667

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-17-6-2-4-8-19(17)27-15-10-22(26)25-13-11-24(12-14-25)16-21-23-18-7-3-5-9-20(18)28-21/h2-9H,10-16H2,1H3
InChIKeyGQXUBTNOMHAMJB-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 9237667) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID9237667
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-17-6-2-4-8-19(17)27-15-10-22(26)25-13-11-24(12-14-25)16-21-23-18-7-3-5-9-20(18)28-21/h2-9H,10-16H2,1H3
InChIKeyGQXUBTNOMHAMJB-UHFFFAOYSA-N
XLogP3.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878451
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9318967
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 9237667) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is GQXUBTNOMHAMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-6-2-4-8-19(17)27-15-10-22(26)25-13-11-24(12-14-25)16-21-23-18-7-3-5-9-20(18)28-21/h2-9H,10-16H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 395.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 9237667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).