N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide

C21H27N2O4S+ — CID 9094162

IUPACN-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-19(24)16-5-7-17(8-6-16)27-15-21(25)22-14-18(20-4-3-13-28-20)23-9-11-26-12-10-23/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyINXDSENLLNESTI-SFHVURJKSA-O
MW403.52 g/mol
LogP1.49
Rot. Bonds9

About N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide

N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide (PubChem CID 9094162) has the molecular formula C21H27N2O4S+ and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
PubChem CID9094162
Molecular FormulaC21H27N2O4S+
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC NameN-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-19(24)16-5-7-17(8-6-16)27-15-21(25)22-14-18(20-4-3-13-28-20)23-9-11-26-12-10-23/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyINXDSENLLNESTI-SFHVURJKSA-O
XLogP1.49
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
CID 8799674
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]acetamide
CID 2087247
2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]acetamide
CID 9094142
4-[(4-tert-butylphenoxy)methyl]-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2510514
4-[(4-tert-butylphenoxy)methyl]-N-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2510520
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 43003426
2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
CID 8799658
N-(2-morpholin-4-yl-2-phenylethyl)-2-(4-propanoylphenoxy)acetamide
CID 46578551
2-(4-acetylphenoxy)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)acetamide
CID 17405367
N-(4-methyl-2-morpholin-4-ylpentyl)-2-(4-propanoylphenoxy)acetamide
CID 18157786
2-(4-chlorophenoxy)-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7217183
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496943

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide?
The IUPAC name of N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide (CID 9094162) is N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide.
What is the SMILES notation for N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide?
The canonical SMILES for N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide is CCC(=O)c1ccc(OCC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide?
The InChIKey is INXDSENLLNESTI-SFHVURJKSA-O. The full InChI is InChI=1S/C21H26N2O4S/c1-2-19(24)16-5-7-17(8-6-16)27-15-21(25)22-14-18(20-4-3-13-28-20)23-9-11-26-12-10-23/h3-8,13,18H,2,9-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m0/s1.
What are the key properties of N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide?
N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide has a molecular weight of 403.52 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide is sourced from PubChem (CID 9094162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).