1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea

C22H19N3O2S — CID 175604020

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2C2(O)CC2)cs1
InChIInChI=1S/C22H19N3O2S/c1-2-20-24-19(14-28-20)25-21(26)23-13-17-9-8-16(15-6-4-3-5-7-15)12-18(17)22(27)10-11-22/h1,3-9,12,14,27H,10-11,13H2,(H2,23,25,26)
InChIKeyKAVDSQHOTKWGSR-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.09
Rot. Bonds5

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea (PubChem CID 175604020) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea
PubChem CID175604020
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2C2(O)CC2)cs1
InChIInChI=1S/C22H19N3O2S/c1-2-20-24-19(14-28-20)25-21(26)23-13-17-9-8-16(15-6-4-3-5-7-15)12-18(17)22(27)10-11-22/h1,3-9,12,14,27H,10-11,13H2,(H2,23,25,26)
InChIKeyKAVDSQHOTKWGSR-UHFFFAOYSA-N
XLogP4.09
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.09
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-[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
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea
CID 167101819

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea (CID 175604020) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2C2(O)CC2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea?
The InChIKey is KAVDSQHOTKWGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-20-24-19(14-28-20)25-21(26)23-13-17-9-8-16(15-6-4-3-5-7-15)12-18(17)22(27)10-11-22/h1,3-9,12,14,27H,10-11,13H2,(H2,23,25,26).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea has a molecular weight of 389.48 g/mol, XLogP of 4.09, 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-[[2-(1-hydroxycyclopropyl)-4-phenylphenyl]methyl]urea is sourced from PubChem (CID 175604020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).