1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea

C22H25N3O2S — CID 60583091

IUPAC1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C22H25N3O2S/c1-27-15-9-8-14-25(17-18-10-4-2-5-11-18)22(26)24-21-23-16-20(28-21)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H,23,24,26)
InChIKeyYMDCZRJYDMGGNC-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.27
Rot. Bonds9

About 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea

1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea (PubChem CID 60583091) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
PubChem CID60583091
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C22H25N3O2S/c1-27-15-9-8-14-25(17-18-10-4-2-5-11-18)22(26)24-21-23-16-20(28-21)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H,23,24,26)
InChIKeyYMDCZRJYDMGGNC-UHFFFAOYSA-N
XLogP5.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1-ethyl-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 78874574
2-[(3,4-dimethoxyphenyl)methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]acetic acid
CID 167787064
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea
CID 112825213
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
1-benzyl-3-[8-(difluoromethoxy)quinolin-5-yl]-1-(4-methoxybutyl)urea
CID 60582989
1-benzyl-3-(2-chloro-4-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47489067
1-benzyl-1-(2-methoxyethyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825086
1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 86897173
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
3-methyl-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033086

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea (CID 60583091) is 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea is COCCCCN(Cc1ccccc1)C(=O)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea?
The InChIKey is YMDCZRJYDMGGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-27-15-9-8-14-25(17-18-10-4-2-5-11-18)22(26)24-21-23-16-20(28-21)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H,23,24,26).
What are the key properties of 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea?
1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea has a molecular weight of 395.53 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 60583091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).