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

C24H20N4O2S — CID 167101752

IUPAC1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C24H20N4O2S/c1-2-22-27-21(14-31-22)28-23(30)26-20(13-29)17-8-6-16(7-9-17)18-4-3-5-19(12-18)24(15-25)10-11-24/h1,3-9,12,14,20,29H,10-11,13H2,(H2,26,28,30)
InChIKeyCPNXSHBVLOXGQU-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.20
Rot. Bonds6

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

1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101752) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101752
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1
InChIInChI=1S/C24H20N4O2S/c1-2-22-27-21(14-31-22)28-23(30)26-20(13-29)17-8-6-16(7-9-17)18-4-3-5-19(12-18)24(15-25)10-11-24/h1,3-9,12,14,20,29H,10-11,13H2,(H2,26,28,30)
InChIKeyCPNXSHBVLOXGQU-UHFFFAOYSA-N
XLogP4.20
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.20
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-[2-(1-cyanocyclopropyl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604051
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
CID 169223227
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 169223210
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
CID 174219610
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(1-methylpiperidin-3-yl)phenyl]ethyl]urea
CID 174219660
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
1-[1-[3-chloro-4-(4-oxo-3H-quinazolin-5-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219559
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-(2-morpholin-4-ylphenyl)ethyl]urea
CID 175604064
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate
CID 171400986

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101752) is 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(C4(C#N)CC4)c3)cc2)cs1.
What is the InChIKey of 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is CPNXSHBVLOXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-2-22-27-21(14-31-22)28-23(30)26-20(13-29)17-8-6-16(7-9-17)18-4-3-5-19(12-18)24(15-25)10-11-24/h1,3-9,12,14,20,29H,10-11,13H2,(H2,26,28,30).
What are the key properties of 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 428.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).