3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C20H21N3OS — CID 2095566

IUPAC3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(11-10-19-21-17-8-4-5-9-18(17)25-19)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyMKEFXQJTMUJROX-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.58
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 2095566) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID2095566
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3OS/c24-20(11-10-19-21-17-8-4-5-9-18(17)25-19)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyMKEFXQJTMUJROX-UHFFFAOYSA-N
XLogP3.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 2095566) is 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is MKEFXQJTMUJROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(11-10-19-21-17-8-4-5-9-18(17)25-19)23-14-12-22(13-15-23)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 351.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2095566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).