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

C17H16F2N4O2S — CID 169223151

IUPAC1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CC(F)(F)C3)cc2)cs1
InChIInChI=1S/C17H16F2N4O2S/c1-2-15-21-14(8-26-15)22-16(25)20-13(7-24)11-3-5-12(6-4-11)23-9-17(18,19)10-23/h1,3-6,8,13,24H,7,9-10H2,(H2,20,22,25)/t13-/m0/s1
InChIKeyWNQUUKQYDSLDOQ-ZDUSSCGKSA-N
MW378.40 g/mol
LogP2.43
Rot. Bonds5

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

1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223151) has the molecular formula C17H16F2N4O2S and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223151
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CC(F)(F)C3)cc2)cs1
InChIInChI=1S/C17H16F2N4O2S/c1-2-15-21-14(8-26-15)22-16(25)20-13(7-24)11-3-5-12(6-4-11)23-9-17(18,19)10-23/h1,3-6,8,13,24H,7,9-10H2,(H2,20,22,25)/t13-/m0/s1
InChIKeyWNQUUKQYDSLDOQ-ZDUSSCGKSA-N
XLogP2.43
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[3-(3,3-Difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101570
1-[1-[4-(3,3-Difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101597
[2-[4-(3,3-Difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101784
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
1-[(1R)-1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223149
1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223189
1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223284
[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 171401080
1-[1-[4-(3,3-Difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219580
1-[1-[4-[2-(3,3-Difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219643
1-[1-[4-[3-(3,3-Difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219651

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223151) is 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CC(F)(F)C3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is WNQUUKQYDSLDOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F2N4O2S/c1-2-15-21-14(8-26-15)22-16(25)20-13(7-24)11-3-5-12(6-4-11)23-9-17(18,19)10-23/h1,3-6,8,13,24H,7,9-10H2,(H2,20,22,25)/t13-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 378.40 g/mol, XLogP of 2.43, 5 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-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).