[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium

C18H23FN3O2S+ — CID 9040997

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)NCCc1cccs1)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2S/c1-13(18(24)20-10-9-16-4-3-11-25-16)22(2)12-17(23)21-15-7-5-14(19)6-8-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,23)/p+1/t13-/m0/s1
InChIKeyABRXGCOKXYFIJZ-ZDUSSCGKSA-O
MW364.47 g/mol
LogP1.09
Rot. Bonds8

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium (PubChem CID 9040997) has the molecular formula C18H23FN3O2S+ and a molecular weight of 364.47 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
PubChem CID9040997
Molecular FormulaC18H23FN3O2S+
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)NCCc1cccs1)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2S/c1-13(18(24)20-10-9-16-4-3-11-25-16)22(2)12-17(23)21-15-7-5-14(19)6-8-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,23)/p+1/t13-/m0/s1
InChIKeyABRXGCOKXYFIJZ-ZDUSSCGKSA-O
XLogP1.09
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000912
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111089306
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516849
[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252927
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 9041710
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]azanium
CID 8913853
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 7962685
2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-thiophen-2-ylethyl)propanamide
CID 112773422
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
CID 8594394
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327812
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9252943

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium (CID 9040997) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium is C[C@@H](C(=O)NCCc1cccs1)[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The InChIKey is ABRXGCOKXYFIJZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H22FN3O2S/c1-13(18(24)20-10-9-16-4-3-11-25-16)22(2)12-17(23)21-15-7-5-14(19)6-8-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,23)/p+1/t13-/m0/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium has a molecular weight of 364.47 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium is sourced from PubChem (CID 9040997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).