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

C20H21N3O2S — CID 169223076

IUPAC1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(C3=CCCCC3)cc2)cs1
InChIInChI=1S/C20H21N3O2S/c1-2-19-22-18(13-26-19)23-20(25)21-17(12-24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h1,6,8-11,13,17,24H,3-5,7,12H2,(H2,21,23,25)/t17-/m0/s1
InChIKeyZNHQUOXHFORLJF-KRWDZBQOSA-N
MW367.47 g/mol
LogP3.94
Rot. Bonds5

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

1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223076) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223076
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(C3=CCCCC3)cc2)cs1
InChIInChI=1S/C20H21N3O2S/c1-2-19-22-18(13-26-19)23-20(25)21-17(12-24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h1,6,8-11,13,17,24H,3-5,7,12H2,(H2,21,23,25)/t17-/m0/s1
InChIKeyZNHQUOXHFORLJF-KRWDZBQOSA-N
XLogP3.94
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75448741
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
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-(3,3-difluoroazetidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223151
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223076) is 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(C3=CCCCC3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is ZNHQUOXHFORLJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-2-19-22-18(13-26-19)23-20(25)21-17(12-24)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h1,6,8-11,13,17,24H,3-5,7,12H2,(H2,21,23,25)/t17-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 367.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(cyclohexen-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).