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

C24H24N4O2S — CID 167101753

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(N4CCCC4)c3)cc2)cs1
InChIInChI=1S/C24H24N4O2S/c1-2-23-26-22(16-31-23)27-24(30)25-21(15-29)18-10-8-17(9-11-18)19-6-5-7-20(14-19)28-12-3-4-13-28/h1,5-11,14,16,21,29H,3-4,12-13,15H2,(H2,25,27,30)
InChIKeyUBFDHXVNCIXYFU-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.25
Rot. Bonds6

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea (PubChem CID 167101753) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea
PubChem CID167101753
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(N4CCCC4)c3)cc2)cs1
InChIInChI=1S/C24H24N4O2S/c1-2-23-26-22(16-31-23)27-24(30)25-21(15-29)18-10-8-17(9-11-18)19-6-5-7-20(14-19)28-12-3-4-13-28/h1,5-11,14,16,21,29H,3-4,12-13,15H2,(H2,25,27,30)
InChIKeyUBFDHXVNCIXYFU-UHFFFAOYSA-N
XLogP4.25
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.25
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-[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
1-[(1R)-1-[2-(2,2-difluorocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604038

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea (CID 167101753) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(N4CCCC4)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea?
The InChIKey is UBFDHXVNCIXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-23-26-22(16-31-23)27-24(30)25-21(15-29)18-10-8-17(9-11-18)19-6-5-7-20(14-19)28-12-3-4-13-28/h1,5-11,14,16,21,29H,3-4,12-13,15H2,(H2,25,27,30).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea has a molecular weight of 432.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 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-[2-hydroxy-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]urea is sourced from PubChem (CID 167101753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).