1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C20H28N4OS — CID 7261936

IUPAC1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESC[C@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C20H28N4OS/c1-15-14-23(10-11-24(15)18(25)13-20(2,3)4)19-21-17(22-26-19)12-16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3/t15-/m0/s1
InChIKeyMWVJYFOPWSZXDW-HNNXBMFYSA-N
MW372.54 g/mol
LogP3.60
Rot. Bonds4

About 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 7261936) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID7261936
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESC[C@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C20H28N4OS/c1-15-14-23(10-11-24(15)18(25)13-20(2,3)4)19-21-17(22-26-19)12-16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3/t15-/m0/s1
InChIKeyMWVJYFOPWSZXDW-HNNXBMFYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-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 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 7261936) is 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is C[C@H]1CN(c2nc(Cc3ccccc3)ns2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is MWVJYFOPWSZXDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-15-14-23(10-11-24(15)18(25)13-20(2,3)4)19-21-17(22-26-19)12-16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 372.54 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 7261936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).