1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one

C14H22N2OS — CID 95355874

IUPAC1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCc2cccs2)C[C@@H](C)N1
InChIInChI=1S/C14H22N2OS/c1-11-9-16(10-12(2)15-11)14(17)7-3-5-13-6-4-8-18-13/h4,6,8,11-12,15H,3,5,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyMFITYIYJCONRFQ-VXGBXAGGSA-N
MW266.41 g/mol
LogP2.28
Rot. Bonds4

About 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 95355874) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID95355874
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCc2cccs2)C[C@@H](C)N1
InChIInChI=1S/C14H22N2OS/c1-11-9-16(10-12(2)15-11)14(17)7-3-5-13-6-4-8-18-13/h4,6,8,11-12,15H,3,5,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyMFITYIYJCONRFQ-VXGBXAGGSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
CID 124590420
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]acetamide
CID 70781931

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 95355874) is 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one is C[C@@H]1CN(C(=O)CCCc2cccs2)C[C@@H](C)N1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is MFITYIYJCONRFQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11-9-16(10-12(2)15-11)14(17)7-3-5-13-6-4-8-18-13/h4,6,8,11-12,15H,3,5,7,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 266.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 95355874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).