ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate

C23H18N6O3S — CID 175603969

IUPACethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
SMILESC#Cc1nc(NC(=O)NN(C(=O)OCC)c2ccc(-c3cccc4nccnc34)cc2)cs1
InChIInChI=1S/C23H18N6O3S/c1-3-20-26-19(14-33-20)27-22(30)28-29(23(31)32-4-2)16-10-8-15(9-11-16)17-6-5-7-18-21(17)25-13-12-24-18/h1,5-14H,4H2,2H3,(H2,27,28,30)
InChIKeyLHTPLAROLSICJC-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.43
Rot. Bonds4

About ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate

ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate (PubChem CID 175603969) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
PubChem CID175603969
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Nameethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
SMILESC#Cc1nc(NC(=O)NN(C(=O)OCC)c2ccc(-c3cccc4nccnc34)cc2)cs1
InChIInChI=1S/C23H18N6O3S/c1-3-20-26-19(14-33-20)27-22(30)28-29(23(31)32-4-2)16-10-8-15(9-11-16)17-6-5-7-18-21(17)25-13-12-24-18/h1,5-14H,4H2,2H3,(H2,27,28,30)
InChIKeyLHTPLAROLSICJC-UHFFFAOYSA-N
XLogP4.43
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
CID 175604052
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
CID 169223227
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
CID 171401026

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate?
The IUPAC name of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate (CID 175603969) is ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate.
What is the SMILES notation for ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate?
The canonical SMILES for ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate is C#Cc1nc(NC(=O)NN(C(=O)OCC)c2ccc(-c3cccc4nccnc34)cc2)cs1.
What is the InChIKey of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate?
The InChIKey is LHTPLAROLSICJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c1-3-20-26-19(14-33-20)27-22(30)28-29(23(31)32-4-2)16-10-8-15(9-11-16)17-6-5-7-18-21(17)25-13-12-24-18/h1,5-14H,4H2,2H3,(H2,27,28,30).
What are the key properties of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate?
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate has a molecular weight of 458.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate is sourced from PubChem (CID 175603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).