2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one

C19H28N2O2S — CID 110801488

IUPAC2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Sc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C19H28N2O2S/c1-14(2)24-16-8-6-15(7-9-16)17(22)20-10-12-21(13-11-20)18(23)19(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyGTSHYIABMAKBAB-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.52
Rot. Bonds3

About 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 110801488) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID110801488
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Sc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C19H28N2O2S/c1-14(2)24-16-8-6-15(7-9-16)17(22)20-10-12-21(13-11-20)18(23)19(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyGTSHYIABMAKBAB-UHFFFAOYSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-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

Related Compounds

2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
CID 110812714
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
[4-(methylamino)piperidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119563784
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 119413263
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one (CID 110801488) is 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one is CC(C)Sc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is GTSHYIABMAKBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14(2)24-16-8-6-15(7-9-16)17(22)20-10-12-21(13-11-20)18(23)19(3,4)5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 348.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110801488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).