1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

C20H22N4O2S — CID 134016033

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H22N4O2S/c1-12-17(13(2)23(3)22-12)18(25)20(26)24-10-8-14(9-11-24)19-21-15-6-4-5-7-16(15)27-19/h4-7,14H,8-11H2,1-3H3
InChIKeyKGJKLMLCOPUPFP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.24
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 134016033) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
PubChem CID134016033
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H22N4O2S/c1-12-17(13(2)23(3)22-12)18(25)20(26)24-10-8-14(9-11-24)19-21-15-6-4-5-7-16(15)27-19/h4-7,14H,8-11H2,1-3H3
InChIKeyKGJKLMLCOPUPFP-UHFFFAOYSA-N
XLogP3.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione 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

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37001049
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 78847857
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 24544566
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (CID 134016033) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(C)c(C)c1C(=O)C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is KGJKLMLCOPUPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-17(13(2)23(3)22-12)18(25)20(26)24-10-8-14(9-11-24)19-21-15-6-4-5-7-16(15)27-19/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 382.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 134016033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).