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

C24H23N3O3S — CID 174219617

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(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)
InChIKeySUFWZBLHJCUHJW-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.02
Rot. Bonds6

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea (PubChem CID 174219617) 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-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea
PubChem CID174219617
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea
SMILESC#Cc1nc(NC(=O)NC(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)
InChIKeySUFWZBLHJCUHJW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea (CID 174219617) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[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-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
The InChIKey is SUFWZBLHJCUHJW-UHFFFAOYSA-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).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[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-[2-hydroxy-1-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]ethyl]urea is sourced from PubChem (CID 174219617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).