4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide

C22H28FN2O3S+ — CID 8890852

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c(C)s1
InChIInChI=1S/C22H27FN2O3S/c1-15-13-19(16(2)29-15)21(26)7-8-22(27)24-14-20(25-9-11-28-12-10-25)17-3-5-18(23)6-4-17/h3-6,13,20H,7-12,14H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeySJCITYZTAIJLEH-FQEVSTJZSA-O
MW419.54 g/mol
LogP2.24
Rot. Bonds8

About 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide (PubChem CID 8890852) has the molecular formula C22H28FN2O3S+ and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
PubChem CID8890852
Molecular FormulaC22H28FN2O3S+
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c(C)s1
InChIInChI=1S/C22H27FN2O3S/c1-15-13-19(16(2)29-15)21(26)7-8-22(27)24-14-20(25-9-11-28-12-10-25)17-3-5-18(23)6-4-17/h3-6,13,20H,7-12,14H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeySJCITYZTAIJLEH-FQEVSTJZSA-O
XLogP2.24
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide with MolForge

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Related Compounds

N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 55949740
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
2-fluoro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 2311589
2-fluoro-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]benzamide
CID 6595995
4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-methylsulfonylbenzamide
CID 8008228
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-2-methoxy-4-methylsulfanylbenzamide
CID 8000207
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]pentanamide
CID 7496640
2-chloro-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]pyridine-3-carboxamide
CID 2313698
(E)-3-(3,4-dimethoxyphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 2311906
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)butanamide
CID 120811269
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-fluorobenzamide
CID 7285695

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide (CID 8890852) is 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide?
The InChIKey is SJCITYZTAIJLEH-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H27FN2O3S/c1-15-13-19(16(2)29-15)21(26)7-8-22(27)24-14-20(25-9-11-28-12-10-25)17-3-5-18(23)6-4-17/h3-6,13,20H,7-12,14H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide has a molecular weight of 419.54 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxobutanamide is sourced from PubChem (CID 8890852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).