ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate

C22H26N4O4S2 — CID 137411912

IUPACethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H26N4O4S2/c1-5-30-21(27)25-16-10-11-17(19(12-16)32(28,29)26-22(2,3)4)18-13-24-20(31-18)14-6-8-15(23)9-7-14/h6-13,26H,5,23H2,1-4H3,(H,25,27)
InChIKeyGKHLCLSWUFRJGO-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.70
Rot. Bonds6

About ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate

ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate (PubChem CID 137411912) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
PubChem CID137411912
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Nameethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H26N4O4S2/c1-5-30-21(27)25-16-10-11-17(19(12-16)32(28,29)26-22(2,3)4)18-13-24-20(31-18)14-6-8-15(23)9-7-14/h6-13,26H,5,23H2,1-4H3,(H,25,27)
InChIKeyGKHLCLSWUFRJGO-UHFFFAOYSA-N
XLogP4.70
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 137411908
N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;4-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;methane
CID 158354690
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(2-methylpropylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 164991736
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide;ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate;ethyl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate;ethyl carbonochloridate;2-isothiocyanatopropane
CID 160798122
(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 146539257
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411819
5-amino-N-tert-butyl-2-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 137408563
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane
CID 157355184
5-amino-2-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylbenzenesulfonamide;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-(2-methyl-1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl carbonochloridate
CID 159403863
isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 159493314

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate (CID 137411912) is ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate is CCOC(=O)Nc1ccc(-c2cnc(-c3ccc(N)cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate?
The InChIKey is GKHLCLSWUFRJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-5-30-21(27)25-16-10-11-17(19(12-16)32(28,29)26-22(2,3)4)18-13-24-20(31-18)14-6-8-15(23)9-7-14/h6-13,26H,5,23H2,1-4H3,(H,25,27).
What are the key properties of ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate?
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate is sourced from PubChem (CID 137411912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).