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

C17H16F2N4O2S — CID 174219580

IUPAC1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(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)
InChIKeyWNQUUKQYDSLDOQ-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.43
Rot. Bonds5

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

1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 174219580) has the molecular formula C17H16F2N4O2S and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID174219580
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(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)
InChIKeyWNQUUKQYDSLDOQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 174219580) is 1-[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-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(N3CC(F)(F)C3)cc2)cs1.
What is the InChIKey of 1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is WNQUUKQYDSLDOQ-UHFFFAOYSA-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).
What are the key properties of 1-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[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-[1-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 174219580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).