[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium

C17H22N3O3S+ — CID 8905548

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c1-3-20(11-15(21)19-17(22)23-4-2)10-14-12-24-16(18-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,21,22)/p+1
InChIKeyXXKLOEXNGBNFFY-UHFFFAOYSA-O
MW348.45 g/mol
LogP1.49
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium

[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium (PubChem CID 8905548) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
PubChem CID8905548
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c1-3-20(11-15(21)19-17(22)23-4-2)10-14-12-24-16(18-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,21,22)/p+1
InChIKeyXXKLOEXNGBNFFY-UHFFFAOYSA-O
XLogP1.49
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8792131
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(5-methoxycarbonylfuran-2-yl)methyl]azanium
CID 9038677
methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9339628
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
[2-(2,6-dichloroanilino)-2-oxoethyl]-methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9287322
ethyl (3R)-3-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 51653163
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905068
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium (CID 8905548) is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium is CCOC(=O)NC(=O)C[NH+](CC)Cc1csc(-c2ccccc2)n1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium?
The InChIKey is XXKLOEXNGBNFFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-3-20(11-15(21)19-17(22)23-4-2)10-14-12-24-16(18-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,21,22)/p+1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium?
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium has a molecular weight of 348.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium is sourced from PubChem (CID 8905548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).