N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide

C17H28N2O2S — CID 111858485

IUPACN-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
SMILESCCNC(=O)CCN1CCCCCC1CC(O)c1cccs1
InChIInChI=1S/C17H28N2O2S/c1-2-18-17(21)9-11-19-10-5-3-4-7-14(19)13-15(20)16-8-6-12-22-16/h6,8,12,14-15,20H,2-5,7,9-11,13H2,1H3,(H,18,21)
InChIKeyBSUPZTUOKQFFOR-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.94
Rot. Bonds7

About N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide

N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide (PubChem CID 111858485) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
PubChem CID111858485
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
SMILESCCNC(=O)CCN1CCCCCC1CC(O)c1cccs1
InChIInChI=1S/C17H28N2O2S/c1-2-18-17(21)9-11-19-10-5-3-4-7-14(19)13-15(20)16-8-6-12-22-16/h6,8,12,14-15,20H,2-5,7,9-11,13H2,1H3,(H,18,21)
InChIKeyBSUPZTUOKQFFOR-UHFFFAOYSA-N
XLogP2.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide?
The IUPAC name of N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide (CID 111858485) is N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide.
What is the SMILES notation for N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide?
The canonical SMILES for N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide is CCNC(=O)CCN1CCCCCC1CC(O)c1cccs1.
What is the InChIKey of N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide?
The InChIKey is BSUPZTUOKQFFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-2-18-17(21)9-11-19-10-5-3-4-7-14(19)13-15(20)16-8-6-12-22-16/h6,8,12,14-15,20H,2-5,7,9-11,13H2,1H3,(H,18,21).
What are the key properties of N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide?
N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide has a molecular weight of 324.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide is sourced from PubChem (CID 111858485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).