1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C23H20F2N4O2S — CID 169223107

IUPAC1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(N4CC(F)(F)C4)c3)cc2)cs1
InChIInChI=1S/C23H20F2N4O2S/c1-2-21-27-20(12-32-21)28-22(31)26-19(11-30)16-8-6-15(7-9-16)17-4-3-5-18(10-17)29-13-23(24,25)14-29/h1,3-10,12,19,30H,11,13-14H2,(H2,26,28,31)/t19-/m0/s1
InChIKeyKGBKRUBNOBOCHD-IBGZPJMESA-N
MW454.50 g/mol
LogP4.10
Rot. Bonds6

About 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223107) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223107
Molecular FormulaC23H20F2N4O2S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(N4CC(F)(F)C4)c3)cc2)cs1
InChIInChI=1S/C23H20F2N4O2S/c1-2-21-27-20(12-32-21)28-22(31)26-19(11-30)16-8-6-15(7-9-16)17-4-3-5-18(10-17)29-13-23(24,25)14-29/h1,3-10,12,19,30H,11,13-14H2,(H2,26,28,31)/t19-/m0/s1
InChIKeyKGBKRUBNOBOCHD-IBGZPJMESA-N
XLogP4.10
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223107) is 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(N4CC(F)(F)C4)c3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is KGBKRUBNOBOCHD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-2-21-27-20(12-32-21)28-22(31)26-19(11-30)16-8-6-15(7-9-16)17-4-3-5-18(10-17)29-13-23(24,25)14-29/h1,3-10,12,19,30H,11,13-14H2,(H2,26,28,31)/t19-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 454.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[3-(3,3-difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).