4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

C15H22N2OS — CID 63634507

IUPAC4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CN(Cc2sccc2C#CCCO)CCN1C
InChIInChI=1S/C15H22N2OS/c1-13-11-17(8-7-16(13)2)12-15-14(6-10-19-15)5-3-4-9-18/h6,10,13,18H,4,7-9,11-12H2,1-2H3
InChIKeyBEGOLKHBMLWXLF-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.62
Rot. Bonds3

About 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 63634507) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID63634507
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CN(Cc2sccc2C#CCCO)CCN1C
InChIInChI=1S/C15H22N2OS/c1-13-11-17(8-7-16(13)2)12-15-14(6-10-19-15)5-3-4-9-18/h6,10,13,18H,4,7-9,11-12H2,1-2H3
InChIKeyBEGOLKHBMLWXLF-UHFFFAOYSA-N
XLogP1.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 62941734
4-[2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 107228623
4-[2-[(2-methyl-1,4-oxazepan-4-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 62972395
4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 62778177
4-[2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81475295
4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 62994665
4-[2-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 102935406
3-[2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 63634674
4-[2-(1,4-oxazepan-4-ylmethyl)thiophen-3-yl]but-3-yn-1-ol
CID 62974013
3-[2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 114799675
3-[2-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 63623385
2-[1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]ethanol
CID 107228601

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (CID 63634507) is 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is CC1CN(Cc2sccc2C#CCCO)CCN1C.
What is the InChIKey of 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is BEGOLKHBMLWXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-13-11-17(8-7-16(13)2)12-15-14(6-10-19-15)5-3-4-9-18/h6,10,13,18H,4,7-9,11-12H2,1-2H3.
What are the key properties of 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 278.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dimethylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 63634507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).