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

C19H28N2O2S — CID 110800909

IUPAC3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c1-14(2)13-18(22)20-9-11-21(12-10-20)19(23)16-5-7-17(8-6-16)24-15(3)4/h5-8,14-15H,9-13H2,1-4H3
InChIKeyVIBAIPCJHZQJMW-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.52
Rot. Bonds5

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

3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110800909) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110800909
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc(SC(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O2S/c1-14(2)13-18(22)20-9-11-21(12-10-20)19(23)16-5-7-17(8-6-16)24-15(3)4/h5-8,14-15H,9-13H2,1-4H3
InChIKeyVIBAIPCJHZQJMW-UHFFFAOYSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
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
2,2-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110801488
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
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
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
(4-propan-2-ylsulfanylphenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816823

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one (CID 110800909) is 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2ccc(SC(C)C)cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is VIBAIPCJHZQJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14(2)13-18(22)20-9-11-21(12-10-20)19(23)16-5-7-17(8-6-16)24-15(3)4/h5-8,14-15H,9-13H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 348.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).