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

C22H20N4O2S — CID 167101324

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(NC4COC4)c3)cc2)cs1
InChIInChI=1S/C22H20N4O2S/c1-2-21-25-20(14-29-21)26-22(27)23-11-15-6-8-16(9-7-15)17-4-3-5-18(10-17)24-19-12-28-13-19/h1,3-10,14,19,24H,11-13H2,(H2,23,26,27)
InChIKeyNEKIUTQTTTWCEK-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.92
Rot. Bonds6

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea (PubChem CID 167101324) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea
PubChem CID167101324
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(NC4COC4)c3)cc2)cs1
InChIInChI=1S/C22H20N4O2S/c1-2-21-25-20(14-29-21)26-22(27)23-11-15-6-8-16(9-7-15)17-4-3-5-18(10-17)24-19-12-28-13-19/h1,3-10,14,19,24H,11-13H2,(H2,23,26,27)
InChIKeyNEKIUTQTTTWCEK-UHFFFAOYSA-N
XLogP3.92
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.92
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
[2-[4-(3,3-Difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101784
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
[(2R)-2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 171401080
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-[2-(3,3-Difluoropyrrolidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604039
1-[1-[2-(3,3-Difluoroazetidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604040
1-[(1R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604067
1-[(1R)-1-[2-(3,3-difluoroazetidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604077
N-[2-[[2,5-dimethyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]methyl]-1,3-thiazol-4-yl]formamide;methoxyethane
CID 145045265
1-[(1R)-1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387835

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea (CID 167101324) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(NC4COC4)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea?
The InChIKey is NEKIUTQTTTWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-2-21-25-20(14-29-21)26-22(27)23-11-15-6-8-16(9-7-15)17-4-3-5-18(10-17)24-19-12-28-13-19/h1,3-10,14,19,24H,11-13H2,(H2,23,26,27).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea has a molecular weight of 404.50 g/mol, XLogP of 3.92, 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-[[4-[3-(oxetan-3-ylamino)phenyl]phenyl]methyl]urea is sourced from PubChem (CID 167101324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).