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

C24H18F2N6OS — CID 167101818

IUPAC1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc(N5CC(F)(F)C5)ncc34)cc2)cs1
InChIInChI=1S/C24H18F2N6OS/c1-2-21-30-20(12-34-21)31-23(33)28-10-15-6-8-16(9-7-15)17-4-3-5-19-18(17)11-27-22(29-19)32-13-24(25,26)14-32/h1,3-9,11-12H,10,13-14H2,(H2,28,31,33)
InChIKeyHMMGIZIOOPCKDG-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.51
Rot. Bonds5

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

1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101818) has the molecular formula C24H18F2N6OS and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101818
Molecular FormulaC24H18F2N6OS
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc(N5CC(F)(F)C5)ncc34)cc2)cs1
InChIInChI=1S/C24H18F2N6OS/c1-2-21-30-20(12-34-21)31-23(33)28-10-15-6-8-16(9-7-15)17-4-3-5-19-18(17)11-27-22(29-19)32-13-24(25,26)14-32/h1,3-9,11-12H,10,13-14H2,(H2,28,31,33)
InChIKeyHMMGIZIOOPCKDG-UHFFFAOYSA-N
XLogP4.51
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[(2S)-2-isocyanopyrrolidin-1-yl]phenyl]methyl]urea
CID 171401054
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
1-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 167101332
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide
CID 167101825
(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-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
2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101829
1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101747

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101818) is 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc4nc(N5CC(F)(F)C5)ncc34)cc2)cs1.
What is the InChIKey of 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is HMMGIZIOOPCKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6OS/c1-2-21-30-20(12-34-21)31-23(33)28-10-15-6-8-16(9-7-15)17-4-3-5-19-18(17)11-27-22(29-19)32-13-24(25,26)14-32/h1,3-9,11-12H,10,13-14H2,(H2,28,31,33).
What are the key properties of 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 476.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).