3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H26N2OS — CID 131908500

IUPAC3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCN(CCN1CCCCCC1)Cc1cc(C#CCO)cs1
InChIInChI=1S/C17H26N2OS/c1-18(10-11-19-8-4-2-3-5-9-19)14-17-13-16(15-21-17)7-6-12-20/h13,15,20H,2-5,8-12,14H2,1H3
InChIKeyFYNSNGOEQIPCGH-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.40
Rot. Bonds5

About 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131908500) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131908500
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCN(CCN1CCCCCC1)Cc1cc(C#CCO)cs1
InChIInChI=1S/C17H26N2OS/c1-18(10-11-19-8-4-2-3-5-9-19)14-17-13-16(15-21-17)7-6-12-20/h13,15,20H,2-5,8-12,14H2,1H3
InChIKeyFYNSNGOEQIPCGH-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131908500) is 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is CN(CCN1CCCCCC1)Cc1cc(C#CCO)cs1.
What is the InChIKey of 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is FYNSNGOEQIPCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-18(10-11-19-8-4-2-3-5-9-19)14-17-13-16(15-21-17)7-6-12-20/h13,15,20H,2-5,8-12,14H2,1H3.
What are the key properties of 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 306.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(azepan-1-yl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131908500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).