4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one

C14H23N3OS — CID 54869917

IUPAC4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C14H23N3OS/c1-15-5-2-3-14(18)17-8-6-16(7-9-17)11-13-4-10-19-12-13/h4,10,12,15H,2-3,5-9,11H2,1H3
InChIKeyRSUJSIGLPMNCSF-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.39
Rot. Bonds6

About 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one

4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one (PubChem CID 54869917) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
PubChem CID54869917
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C14H23N3OS/c1-15-5-2-3-14(18)17-8-6-16(7-9-17)11-13-4-10-19-12-13/h4,10,12,15H,2-3,5-9,11H2,1H3
InChIKeyRSUJSIGLPMNCSF-UHFFFAOYSA-N
XLogP1.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 60962937
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9181013
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one (CID 54869917) is 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one is CNCCCC(=O)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one?
The InChIKey is RSUJSIGLPMNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-15-5-2-3-14(18)17-8-6-16(7-9-17)11-13-4-10-19-12-13/h4,10,12,15H,2-3,5-9,11H2,1H3.
What are the key properties of 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one?
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one has a molecular weight of 281.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 54869917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).