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

C23H22N4OS — CID 167101743

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(N4CCCC4)c3)cc2)cs1
InChIInChI=1S/C23H22N4OS/c1-2-22-25-21(16-29-22)26-23(28)24-15-17-8-10-18(11-9-17)19-6-5-7-20(14-19)27-12-3-4-13-27/h1,5-11,14,16H,3-4,12-13,15H2,(H2,24,26,28)
InChIKeyDBNAYASQYPYSCH-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.71
Rot. Bonds5

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea (PubChem CID 167101743) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea
PubChem CID167101743
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(N4CCCC4)c3)cc2)cs1
InChIInChI=1S/C23H22N4OS/c1-2-22-25-21(16-29-22)26-23(28)24-15-17-8-10-18(11-9-17)19-6-5-7-20(14-19)27-12-3-4-13-27/h1,5-11,14,16H,3-4,12-13,15H2,(H2,24,26,28)
InChIKeyDBNAYASQYPYSCH-UHFFFAOYSA-N
XLogP4.71
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-1,3-thiazol-4-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145485942
1-[1-[4-[3-(3,3-Difluoroazetidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101570
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
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-[(1R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-4-phenylphenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 175604067
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)phenyl]carbamimidoyl]-3-[2-methyl-3-(4-methylphenyl)propyl]urea
CID 168294770
1-[5-(3-Aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea
CID 18323029
1-[[4-[(2S)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387843
1-[[4-[(2R)-2-cyanopyrrolidin-1-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 163387850
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[(4-phenylphenyl)methyl]urea
CID 167101317

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea (CID 167101743) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(N4CCCC4)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea?
The InChIKey is DBNAYASQYPYSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-2-22-25-21(16-29-22)26-23(28)24-15-17-8-10-18(11-9-17)19-6-5-7-20(14-19)27-12-3-4-13-27/h1,5-11,14,16H,3-4,12-13,15H2,(H2,24,26,28).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-pyrrolidin-1-ylphenyl)phenyl]methyl]urea has a molecular weight of 402.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 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-pyrrolidin-1-ylphenyl)phenyl]methyl]urea is sourced from PubChem (CID 167101743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).