ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate

C24H19N5O3S — CID 175604052

IUPACethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
SMILESC#Cc1nc(NC(=O)NN(C(=O)OCC)c2ccc(-c3cccc4cccnc34)cc2)cs1
InChIInChI=1S/C24H19N5O3S/c1-3-21-26-20(15-33-21)27-23(30)28-29(24(31)32-4-2)18-12-10-16(11-13-18)19-9-5-7-17-8-6-14-25-22(17)19/h1,5-15H,4H2,2H3,(H2,27,28,30)
InChIKeyZYWJUKUEJOQMFF-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.04
Rot. Bonds4

About ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate

ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate (PubChem CID 175604052) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
PubChem CID175604052
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Nameethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate
SMILESC#Cc1nc(NC(=O)NN(C(=O)OCC)c2ccc(-c3cccc4cccnc34)cc2)cs1
InChIInChI=1S/C24H19N5O3S/c1-3-21-26-20(15-33-21)27-23(30)28-29(24(31)32-4-2)18-12-10-16(11-13-18)19-9-5-7-17-8-6-14-25-22(17)19/h1,5-15H,4H2,2H3,(H2,27,28,30)
InChIKeyZYWJUKUEJOQMFF-UHFFFAOYSA-N
XLogP5.04
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate with MolForge

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Related Compounds

ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369
N,N-diphenyl-4-quinolin-8-ylaniline
CID 122210729
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
ethyl 2-oxo-2-(quinolin-8-ylamino)acetate
CID 10421911
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
ethyl 5-methyl-2-quinolin-8-yl-1,3-thiazole-4-carboxylate
CID 116526054
ethyl 4-[8-(pyridine-2-carbonylamino)naphthalen-1-yl]benzoate
CID 71659694
2-[phenyl-(4-quinolin-8-ylphenyl)methoxy]pentanamide
CID 69472546

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate?
The IUPAC name of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate (CID 175604052) is ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate.
What is the SMILES notation for ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate?
The canonical SMILES for ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate is C#Cc1nc(NC(=O)NN(C(=O)OCC)c2ccc(-c3cccc4cccnc34)cc2)cs1.
What is the InChIKey of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate?
The InChIKey is ZYWJUKUEJOQMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-3-21-26-20(15-33-21)27-23(30)28-29(24(31)32-4-2)18-12-10-16(11-13-18)19-9-5-7-17-8-6-14-25-22(17)19/h1,5-15H,4H2,2H3,(H2,27,28,30).
What are the key properties of ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate?
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate has a molecular weight of 457.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinolin-8-ylphenyl)carbamate is sourced from PubChem (CID 175604052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).