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

C21H16N4O2S — CID 167101742

IUPAC1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3ccccc3C#N)cc2)cs1
InChIInChI=1S/C21H16N4O2S/c1-2-20-24-19(13-28-20)25-21(27)23-18(12-26)15-9-7-14(8-10-15)17-6-4-3-5-16(17)11-22/h1,3-10,13,18,26H,12H2,(H2,23,25,27)/t18-/m0/s1
InChIKeyQEIXDGOSMIZYOU-SFHVURJKSA-N
MW388.45 g/mol
LogP3.52
Rot. Bonds5

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

1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101742) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101742
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3ccccc3C#N)cc2)cs1
InChIInChI=1S/C21H16N4O2S/c1-2-20-24-19(13-28-20)25-21(27)23-18(12-26)15-9-7-14(8-10-15)17-6-4-3-5-16(17)11-22/h1,3-10,13,18,26H,12H2,(H2,23,25,27)/t18-/m0/s1
InChIKeyQEIXDGOSMIZYOU-SFHVURJKSA-N
XLogP3.52
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(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-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
1-[1-[4-[3-(3,3-Difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219651
1-[1-[4-[3-(2,2-Difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219658
1-[1-[2-(2,2-Difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604035
1-[(1R)-1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604038
1-[1-[2-(3,3-Difluoropyrrolidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604039
1-[1-[2-(3,3-Difluoroazetidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604040
1-[(1R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604067
1-[(1R)-1-[2-(3,3-difluoroazetidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604077

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101742) is 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3ccccc3C#N)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is QEIXDGOSMIZYOU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-2-20-24-19(13-28-20)25-21(27)23-18(12-26)15-9-7-14(8-10-15)17-6-4-3-5-16(17)11-22/h1,3-10,13,18,26H,12H2,(H2,23,25,27)/t18-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 388.45 g/mol, XLogP of 3.52, 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-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).