1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

C17H28N2O2S — CID 95343237

IUPAC1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)s1
InChIInChI=1S/C17H28N2O2S/c1-13-5-6-14(22-13)11-16(21)19-9-7-18(8-10-19)12-15(20)17(2,3)4/h5-6,15,20H,7-12H2,1-4H3/t15-/m1/s1
InChIKeyZAJDSRKENMDDRZ-OAHLLOKOSA-N
MW324.49 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (PubChem CID 95343237) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
PubChem CID95343237
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)s1
InChIInChI=1S/C17H28N2O2S/c1-13-5-6-14(22-13)11-16(21)19-9-7-18(8-10-19)12-15(20)17(2,3)4/h5-6,15,20H,7-12H2,1-4H3/t15-/m1/s1
InChIKeyZAJDSRKENMDDRZ-OAHLLOKOSA-N
XLogP2.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-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-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 95343236
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95351676
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 97006921
2-methyl-1-[4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 162374363
furan-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95344609
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-2-(5-methylthiophen-2-yl)acetamide
CID 111422497
(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127019
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801531
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 95332902

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (CID 95343237) is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is Cc1ccc(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)s1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The InChIKey is ZAJDSRKENMDDRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13-5-6-14(22-13)11-16(21)19-9-7-18(8-10-19)12-15(20)17(2,3)4/h5-6,15,20H,7-12H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone has a molecular weight of 324.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 95343237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).