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

C22H19N3O2S — CID 167101364

IUPAC1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(=O)CC)c3)cc2)cs1
InChIInChI=1S/C22H19N3O2S/c1-3-19(26)18-7-5-6-17(12-18)16-10-8-15(9-11-16)13-23-22(27)25-20-14-28-21(4-2)24-20/h2,5-12,14H,3,13H2,1H3,(H2,23,25,27)
InChIKeyGYXJCNYIARIIHE-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.71
Rot. Bonds6

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

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea (PubChem CID 167101364) 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-(3-propanoylphenyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
PubChem CID167101364
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(=O)CC)c3)cc2)cs1
InChIInChI=1S/C22H19N3O2S/c1-3-19(26)18-7-5-6-17(12-18)16-10-8-15(9-11-16)13-23-22(27)25-20-14-28-21(4-2)24-20/h2,5-12,14H,3,13H2,1H3,(H2,23,25,27)
InChIKeyGYXJCNYIARIIHE-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'}

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Related Compounds

3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 44578306
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-prop-2-ynylbenzamide
CID 73669181
N-[4-(2,2-dimethylpropanoylamino)-1,3-thiazol-2-yl]-4-fluoro-N-methylbenzamide
CID 24805020
N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 44545334
N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68983089
N-[[4-[[methyl-(2-methyl-1,3-thiazol-4-yl)amino]methyl]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 87644564
N-[[4-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]cyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 87645293
3-[2-[[4-[2-methyl-1-[(E)-pent-2-en-2-yl]sulfanylprop-1-enyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 145645285
1-[1-[4-(2,2-Difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101678
1-[[4-(2,2-Difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223214
1-[(1S)-1-[4-(2,2-difluoro-1,1,3-trioxo-1-benzothiophen-7-yl)phenyl]ethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 171400984
4-Phenylbenzamido-2-aminothiazole
CID 129884105

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea (CID 167101364) is 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(=O)CC)c3)cc2)cs1.
What is the InChIKey of 1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]methyl]urea?
The InChIKey is GYXJCNYIARIIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-3-19(26)18-7-5-6-17(12-18)16-10-8-15(9-11-16)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-(3-propanoylphenyl)phenyl]methyl]urea?
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-(3-propanoylphenyl)phenyl]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-(3-propanoylphenyl)phenyl]methyl]urea is sourced from PubChem (CID 167101364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).