1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C17H20N6OS — CID 43983251

IUPAC1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)Cn4cncn4)CC3)sc2c1
InChIInChI=1S/C17H20N6OS/c1-12-7-13(2)16-14(8-12)25-17(20-16)22-5-3-21(4-6-22)15(24)9-23-11-18-10-19-23/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyNXKMRWBAXVVBII-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.85
Rot. Bonds3

About 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 43983251) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID43983251
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)Cn4cncn4)CC3)sc2c1
InChIInChI=1S/C17H20N6OS/c1-12-7-13(2)16-14(8-12)25-17(20-16)22-5-3-21(4-6-22)15(24)9-23-11-18-10-19-23/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyNXKMRWBAXVVBII-UHFFFAOYSA-N
XLogP1.85
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982642
2-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902520
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083247
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
(E)-1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292665
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 43983251) is 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is Cc1cc(C)c2nc(N3CCN(C(=O)Cn4cncn4)CC3)sc2c1.
What is the InChIKey of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is NXKMRWBAXVVBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-12-7-13(2)16-14(8-12)25-17(20-16)22-5-3-21(4-6-22)15(24)9-23-11-18-10-19-23/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 356.46 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 43983251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).