[2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium

C20H22FN4O2S+ — CID 8593025

IUPAC[2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium
SMILESCOc1ccc(Nc2nc(C[NH+](C)CC(=O)Nc3cccc(F)c3)cs2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-25(12-19(26)22-16-5-3-4-14(21)10-16)11-17-13-28-20(24-17)23-15-6-8-18(27-2)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24)/p+1
InChIKeyDTOZZRBEUWKNIW-UHFFFAOYSA-O
MW401.49 g/mol
LogP2.69
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium

[2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium (PubChem CID 8593025) has the molecular formula C20H22FN4O2S+ and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium
PubChem CID8593025
Molecular FormulaC20H22FN4O2S+
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium
SMILESCOc1ccc(Nc2nc(C[NH+](C)CC(=O)Nc3cccc(F)c3)cs2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-25(12-19(26)22-16-5-3-4-14(21)10-16)11-17-13-28-20(24-17)23-15-6-8-18(27-2)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24)/p+1
InChIKeyDTOZZRBEUWKNIW-UHFFFAOYSA-O
XLogP2.69
TPSA67.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium with MolForge

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Related Compounds

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250407
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223876
(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8961817
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222707
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 8011340
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
N-(3-acetamidophenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]acetamide
CID 30941086
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
2-(2-anilino-1,3-thiazol-4-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 30940318
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965326
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
N-(3-fluorophenyl)-2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567657

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium (CID 8593025) is [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium is COc1ccc(Nc2nc(C[NH+](C)CC(=O)Nc3cccc(F)c3)cs2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium?
The InChIKey is DTOZZRBEUWKNIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN4O2S/c1-25(12-19(26)22-16-5-3-4-14(21)10-16)11-17-13-28-20(24-17)23-15-6-8-18(27-2)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24)/p+1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium?
[2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium has a molecular weight of 401.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl]-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-methylazanium is sourced from PubChem (CID 8593025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).