1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

C14H21ClN2O2S — CID 119487436

IUPAC1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCNC1CCCN(C(=O)CCC(=O)c2cccs2)C1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-15-11-4-2-8-16(10-11)14(18)7-6-12(17)13-5-3-9-19-13;/h3,5,9,11,15H,2,4,6-8,10H2,1H3;1H
InChIKeyVUKSEYKHFYLGRZ-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.34
Rot. Bonds5

About 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (PubChem CID 119487436) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
PubChem CID119487436
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCNC1CCCN(C(=O)CCC(=O)c2cccs2)C1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-15-11-4-2-8-16(10-11)14(18)7-6-12(17)13-5-3-9-19-13;/h3,5,9,11,15H,2,4,6-8,10H2,1H3;1H
InChIKeyVUKSEYKHFYLGRZ-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537
[3-(methylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 119413673
4-cyclobutyl-N-[1-(4-oxo-4-thiophen-2-ylbutanoyl)pyrrolidin-3-yl]butanamide
CID 167863555
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 119491037
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
1-[3-(methylamino)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119493437
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (CID 119487436) is 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is CNC1CCCN(C(=O)CCC(=O)c2cccs2)C1.Cl.
What is the InChIKey of 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The InChIKey is VUKSEYKHFYLGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-15-11-4-2-8-16(10-11)14(18)7-6-12(17)13-5-3-9-19-13;/h3,5,9,11,15H,2,4,6-8,10H2,1H3;1H.
What are the key properties of 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119487436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).