3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one

C20H30N2O2S — CID 110804003

IUPAC3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)Sc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O2S/c1-15(2)25-17-8-6-16(7-9-17)19(24)22-12-10-21(11-13-22)18(23)14-20(3,4)5/h6-9,15H,10-14H2,1-5H3
InChIKeyZJWGWXJTLOBJIR-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.91
Rot. Bonds4

About 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110804003) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110804003
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)Sc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30N2O2S/c1-15(2)25-17-8-6-16(7-9-17)19(24)22-12-10-21(11-13-22)18(23)14-20(3,4)5/h6-9,15H,10-14H2,1-5H3
InChIKeyZJWGWXJTLOBJIR-UHFFFAOYSA-N
XLogP3.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110800909
2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110801488
1-[4-(4-propan-2-ylsulfanylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806065
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798419
N-propan-2-yl-4-(4-propan-2-ylsulfanylbenzoyl)piperazine-1-carboxamide
CID 110812714
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
2-(3-methoxyphenyl)-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 48868003
[4-(methylamino)piperidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119563784

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one (CID 110804003) is 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one is CC(C)Sc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is ZJWGWXJTLOBJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-15(2)25-17-8-6-16(7-9-17)19(24)22-12-10-21(11-13-22)18(23)14-20(3,4)5/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 362.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110804003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).