1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

C19H30N2O2S — CID 55906191

IUPAC1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(CCC(C)(C)C)CC2)s1
InChIInChI=1S/C19H30N2O2S/c1-15-5-7-17(24-15)16(22)6-8-18(23)21-13-11-20(12-14-21)10-9-19(2,3)4/h5,7H,6,8-14H2,1-4H3
InChIKeyVOFOLDPVQWQVIU-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.60
Rot. Bonds6

About 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione (PubChem CID 55906191) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
PubChem CID55906191
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(CCC(C)(C)C)CC2)s1
InChIInChI=1S/C19H30N2O2S/c1-15-5-7-17(24-15)16(22)6-8-18(23)21-13-11-20(12-14-21)10-9-19(2,3)4/h5,7H,6,8-14H2,1-4H3
InChIKeyVOFOLDPVQWQVIU-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 32532204
1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
CID 9117256
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55631701
1-(5-methylthiophen-2-yl)-7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]heptane-1,4,7-trione
CID 43073096
1-[4-(4-acetylphenyl)piperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 55601572
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
CID 82124402
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-7-(5-methylthiophen-2-yl)heptane-1,4,7-trione
CID 43072294
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione (CID 55906191) is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(CCC(C)(C)C)CC2)s1.
What is the InChIKey of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The InChIKey is VOFOLDPVQWQVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-15-5-7-17(24-15)16(22)6-8-18(23)21-13-11-20(12-14-21)10-9-19(2,3)4/h5,7H,6,8-14H2,1-4H3.
What are the key properties of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione has a molecular weight of 350.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione is sourced from PubChem (CID 55906191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).