[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C20H29N4O4S+ — CID 9419695

IUPAC[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCCOc1ccc(NC(=O)C[C@H]2SC(C[NH+](C)CC(=O)NC(C)C)=NC2=O)cc1
InChIInChI=1S/C20H28N4O4S/c1-5-28-15-8-6-14(7-9-15)22-17(25)10-16-20(27)23-19(29-16)12-24(4)11-18(26)21-13(2)3/h6-9,13,16H,5,10-12H2,1-4H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1
InChIKeyQWGNTJYOXPMBIQ-MRXNPFEDSA-O
MW421.54 g/mol
LogP0.49
Rot. Bonds10

About [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9419695) has the molecular formula C20H29N4O4S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9419695
Molecular FormulaC20H29N4O4S+
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCCOc1ccc(NC(=O)C[C@H]2SC(C[NH+](C)CC(=O)NC(C)C)=NC2=O)cc1
InChIInChI=1S/C20H28N4O4S/c1-5-28-15-8-6-14(7-9-15)22-17(25)10-16-20(27)23-19(29-16)12-24(4)11-18(26)21-13(2)3/h6-9,13,16H,5,10-12H2,1-4H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1
InChIKeyQWGNTJYOXPMBIQ-MRXNPFEDSA-O
XLogP0.49
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium with MolForge

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Related Compounds

[(5S)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419701
N-(4-ethoxyphenyl)-2-[(5S)-2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 9419702
[2-(4-ethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049187
[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419688
[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419677
N-(4-ethoxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220298
(4-bromophenyl)methyl-[2-(4-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9040303
(4-ethoxyphenyl)methyl-[2-(4-ethylanilino)-2-oxoethyl]-methylazanium
CID 8799368
N-(4-ethoxyphenyl)-2-[4-oxo-2-(2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetamide
CID 43025351
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
N-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 14130
[4-[[2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]acetyl]amino]phenyl] acetate
CID 1350500

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9419695) is [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CCOc1ccc(NC(=O)C[C@H]2SC(C[NH+](C)CC(=O)NC(C)C)=NC2=O)cc1.
What is the InChIKey of [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is QWGNTJYOXPMBIQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H28N4O4S/c1-5-28-15-8-6-14(7-9-15)22-17(25)10-16-20(27)23-19(29-16)12-24(4)11-18(26)21-13(2)3/h6-9,13,16H,5,10-12H2,1-4H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 421.54 g/mol, XLogP of 0.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9419695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).