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

C23H21N3O2S — CID 167101819

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1
InChIInChI=1S/C23H21N3O2S/c1-2-21-25-20(15-29-21)26-22(27)24-14-16-7-9-17(10-8-16)18-5-3-6-19(13-18)23(28)11-4-12-23/h1,3,5-10,13,15,28H,4,11-12,14H2,(H2,24,26,27)
InChIKeyHKMCQNCXWSOMQM-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.48
Rot. Bonds5

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea (PubChem CID 167101819) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea
PubChem CID167101819
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1
InChIInChI=1S/C23H21N3O2S/c1-2-21-25-20(15-29-21)26-22(27)24-14-16-7-9-17(10-8-16)18-5-3-6-19(13-18)23(28)11-4-12-23/h1,3,5-10,13,15,28H,4,11-12,14H2,(H2,24,26,27)
InChIKeyHKMCQNCXWSOMQM-UHFFFAOYSA-N
XLogP4.48
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-phenylphenyl)methyl]urea
CID 167101317
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]methyl]urea
CID 167101711
1-[(1R)-1-[4-(2-cyanophenyl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101742
1-[(1R)-1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101749
1-[1-[4-[3-(1-Cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea (CID 167101819) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C4(O)CCC4)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea?
The InChIKey is HKMCQNCXWSOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-21-25-20(15-29-21)26-22(27)24-14-16-7-9-17(10-8-16)18-5-3-6-19(13-18)23(28)11-4-12-23/h1,3,5-10,13,15,28H,4,11-12,14H2,(H2,24,26,27).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea has a molecular weight of 403.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 167101819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).