1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea

C23H19N5O4S — CID 167101369

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc(OCCO)[nH]c(=O)c34)cc2)cs1
InChIInChI=1S/C23H19N5O4S/c1-2-19-26-18(13-33-19)27-22(31)24-12-14-6-8-15(9-7-14)16-4-3-5-17-20(16)21(30)28-23(25-17)32-11-10-29/h1,3-9,13,29H,10-12H2,(H2,24,27,31)(H,25,28,30)
InChIKeySIBHNLGZTDGDGI-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.72
Rot. Bonds7

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea (PubChem CID 167101369) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
PubChem CID167101369
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc(OCCO)[nH]c(=O)c34)cc2)cs1
InChIInChI=1S/C23H19N5O4S/c1-2-19-26-18(13-33-19)27-22(31)24-12-14-6-8-15(9-7-14)16-4-3-5-17-20(16)21(30)28-23(25-17)32-11-10-29/h1,3-9,13,29H,10-12H2,(H2,24,27,31)(H,25,28,30)
InChIKeySIBHNLGZTDGDGI-UHFFFAOYSA-N
XLogP2.72
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
1-[1-[3-chloro-4-(4-oxo-3H-quinazolin-5-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219559
(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 167101332
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
CID 167101757
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-[5-[3-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]ethyl] carbamate
CID 171401026
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
CID 174219610
2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101829

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea (CID 167101369) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc(OCCO)[nH]c(=O)c34)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea?
The InChIKey is SIBHNLGZTDGDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-2-19-26-18(13-33-19)27-22(31)24-12-14-6-8-15(9-7-14)16-4-3-5-17-20(16)21(30)28-23(25-17)32-11-10-29/h1,3-9,13,29H,10-12H2,(H2,24,27,31)(H,25,28,30).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea has a molecular weight of 461.50 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea is sourced from PubChem (CID 167101369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).