[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone

C20H21N3OS — CID 7292548

IUPAC[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)c4ccccc4)CC3)sc2c1
InChIInChI=1S/C20H21N3OS/c1-2-15-8-9-17-18(14-15)25-20(21-17)23-12-10-22(11-13-23)19(24)16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3
InChIKeyKXBSDSNNXJUICQ-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.82
Rot. Bonds3

About [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone

[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 7292548) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
PubChem CID7292548
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
SMILESCCc1ccc2nc(N3CCN(C(=O)c4ccccc4)CC3)sc2c1
InChIInChI=1S/C20H21N3OS/c1-2-15-8-9-17-18(14-15)25-20(21-17)23-12-10-22(11-13-23)19(24)16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3
InChIKeyKXBSDSNNXJUICQ-UHFFFAOYSA-N
XLogP3.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone 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 [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone (CID 7292548) is [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone is CCc1ccc2nc(N3CCN(C(=O)c4ccccc4)CC3)sc2c1.
What is the InChIKey of [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is KXBSDSNNXJUICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-15-8-9-17-18(14-15)25-20(21-17)23-12-10-22(11-13-23)19(24)16-6-4-3-5-7-16/h3-9,14H,2,10-13H2,1H3.
What are the key properties of [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone?
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 351.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 7292548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).