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

C22H19N3O2S — CID 175603974

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2C(=O)CC)cs1
InChIInChI=1S/C22H19N3O2S/c1-3-19(26)18-12-16(15-8-6-5-7-9-15)10-11-17(18)13-23-22(27)25-20-14-28-21(4-2)24-20/h2,5-12,14H,3,13H2,1H3,(H2,23,25,27)
InChIKeyKLMJGIFWCMDQCA-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.71
Rot. Bonds6

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea (PubChem CID 175603974) 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-[(4-phenyl-2-propanoylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea
PubChem CID175603974
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2C(=O)CC)cs1
InChIInChI=1S/C22H19N3O2S/c1-3-19(26)18-12-16(15-8-6-5-7-9-15)10-11-17(18)13-23-22(27)25-20-14-28-21(4-2)24-20/h2,5-12,14H,3,13H2,1H3,(H2,23,25,27)
InChIKeyKLMJGIFWCMDQCA-UHFFFAOYSA-N
XLogP4.71
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea (CID 175603974) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3ccccc3)cc2C(=O)CC)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea?
The InChIKey is KLMJGIFWCMDQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-19(26)18-12-16(15-8-6-5-7-9-15)10-11-17(18)13-23-22(27)25-20-14-28-21(4-2)24-20/h2,5-12,14H,3,13H2,1H3,(H2,23,25,27).
What are the key properties of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(4-phenyl-2-propanoylphenyl)methyl]urea has a molecular weight of 389.48 g/mol, XLogP of 4.71, 6 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-phenyl-2-propanoylphenyl)methyl]urea is sourced from PubChem (CID 175603974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).