1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea

C24H23N3O3S — CID 169223249

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1
InChIInChI=1S/C24H23N3O3S/c1-2-22-26-21(15-31-22)27-23(29)25-20(14-28)17-9-7-16(8-10-17)18-5-3-6-19(13-18)24(30)11-4-12-24/h1,3,5-10,13,15,20,28,30H,4,11-12,14H2,(H2,25,27,29)/t20-/m0/s1
InChIKeySUFWZBLHJCUHJW-FQEVSTJZSA-N
MW433.53 g/mol
LogP4.02
Rot. Bonds6

About 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea (PubChem CID 169223249) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea
PubChem CID169223249
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1
InChIInChI=1S/C24H23N3O3S/c1-2-22-26-21(15-31-22)27-23(29)25-20(14-28)17-9-7-16(8-10-17)18-5-3-6-19(13-18)24(30)11-4-12-24/h1,3,5-10,13,15,20,28,30H,4,11-12,14H2,(H2,25,27,29)/t20-/m0/s1
InChIKeySUFWZBLHJCUHJW-FQEVSTJZSA-N
XLogP4.02
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.02
H-Bond Donors ≤ 54
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-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223252
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-[(1S)-1-cyclopropylethyl]-3-[2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,3-thiazol-4-yl]urea
CID 178134723
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-1,3-thiazol-4-yl]urea
CID 178134736
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-1,3-thiazol-4-yl]urea
CID 178134747
1-[(1S)-1-cyclopropylethyl]-3-[2-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1,3-thiazol-4-yl]urea
CID 178134819
1-[(1R)-1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387835
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea (CID 169223249) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
The InChIKey is SUFWZBLHJCUHJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-22-26-21(15-31-22)27-23(29)25-20(14-28)17-9-7-16(8-10-17)18-5-3-6-19(13-18)24(30)11-4-12-24/h1,3,5-10,13,15,20,28,30H,4,11-12,14H2,(H2,25,27,29)/t20-/m0/s1.
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea has a molecular weight of 433.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea is sourced from PubChem (CID 169223249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).