4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol

C17H26N2OS — CID 62778177

IUPAC4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC(C)CN1CCN(Cc2sccc2C#CCCO)CC1
InChIInChI=1S/C17H26N2OS/c1-15(2)13-18-7-9-19(10-8-18)14-17-16(6-12-21-17)5-3-4-11-20/h6,12,15,20H,4,7-11,13-14H2,1-2H3
InChIKeyKTQANTLYFBPJAM-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.26
Rot. Bonds5

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

4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 62778177) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID62778177
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC(C)CN1CCN(Cc2sccc2C#CCCO)CC1
InChIInChI=1S/C17H26N2OS/c1-15(2)13-18-7-9-19(10-8-18)14-17-16(6-12-21-17)5-3-4-11-20/h6,12,15,20H,4,7-11,13-14H2,1-2H3
InChIKeyKTQANTLYFBPJAM-UHFFFAOYSA-N
XLogP2.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol (CID 62778177) is 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol is CC(C)CN1CCN(Cc2sccc2C#CCCO)CC1.
What is the InChIKey of 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is KTQANTLYFBPJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-15(2)13-18-7-9-19(10-8-18)14-17-16(6-12-21-17)5-3-4-11-20/h6,12,15,20H,4,7-11,13-14H2,1-2H3.
What are the key properties of 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 306.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 62778177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).