1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione

C22H23N3O2S — CID 9239348

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccccc1
InChIInChI=1S/C22H23N3O2S/c26-19(17-6-2-1-3-7-17)10-11-22(27)25-14-12-24(13-15-25)16-21-23-18-8-4-5-9-20(18)28-21/h1-9H,10-16H2
InChIKeyCIQRBZUQOVHEFF-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.60
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 9239348) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID9239348
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccccc1
InChIInChI=1S/C22H23N3O2S/c26-19(17-6-2-1-3-7-17)10-11-22(27)25-14-12-24(13-15-25)16-21-23-18-8-4-5-9-20(18)28-21/h1-9H,10-16H2
InChIKeyCIQRBZUQOVHEFF-UHFFFAOYSA-N
XLogP3.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011
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
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
(3aR,7aR)-2-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40891172
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
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]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione (CID 9239348) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is CIQRBZUQOVHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-19(17-6-2-1-3-7-17)10-11-22(27)25-14-12-24(13-15-25)16-21-23-18-8-4-5-9-20(18)28-21/h1-9H,10-16H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 393.51 g/mol, XLogP of 3.60, 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]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 9239348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).