2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H28N2O2S — CID 95974867

IUPAC2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)NCc1cccs1
InChIInChI=1S/C21H28N2O2S/c24-20(17-8-3-1-4-9-17)14-18-10-5-2-6-12-23(18)16-21(25)22-15-19-11-7-13-26-19/h1,3-4,7-9,11,13,18,20,24H,2,5-6,10,12,14-16H2,(H,22,25)/t18-,20-/m1/s1
InChIKeyXWEQHUNSEYXIGS-UYAOXDASSA-N
MW372.53 g/mol
LogP3.73
Rot. Bonds7

About 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 95974867) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID95974867
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)NCc1cccs1
InChIInChI=1S/C21H28N2O2S/c24-20(17-8-3-1-4-9-17)14-18-10-5-2-6-12-23(18)16-21(25)22-15-19-11-7-13-26-19/h1,3-4,7-9,11,13,18,20,24H,2,5-6,10,12,14-16H2,(H,22,25)/t18-,20-/m1/s1
InChIKeyXWEQHUNSEYXIGS-UYAOXDASSA-N
XLogP3.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 78942399
2-(2-formylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 62656444
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96534875
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 111490245
2-[2-(hydroxymethyl)azepan-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 116637722
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 96534867
2-[2-(2-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 60505182
2-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 71852465
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 111490219
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
2-[2-(4-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42946126

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 95974867) is 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)NCc1cccs1.
What is the InChIKey of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XWEQHUNSEYXIGS-UYAOXDASSA-N. The full InChI is InChI=1S/C21H28N2O2S/c24-20(17-8-3-1-4-9-17)14-18-10-5-2-6-12-23(18)16-21(25)22-15-19-11-7-13-26-19/h1,3-4,7-9,11,13,18,20,24H,2,5-6,10,12,14-16H2,(H,22,25)/t18-,20-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 372.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 95974867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).