1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C21H24N4O2S — CID 24896460

IUPAC1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-3-4-5-13-27-18-10-8-17(9-11-18)25(20(22)26)21-24-19(15-28-21)16-7-6-12-23-14-16/h6-12,14-15H,2-5,13H2,1H3,(H2,22,26)
InChIKeyLSQGZKVSOGEIHG-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.38
Rot. Bonds9

About 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896460) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896460
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-3-4-5-13-27-18-10-8-17(9-11-18)25(20(22)26)21-24-19(15-28-21)16-7-6-12-23-14-16/h6-12,14-15H,2-5,13H2,1H3,(H2,22,26)
InChIKeyLSQGZKVSOGEIHG-UHFFFAOYSA-N
XLogP5.38
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-pentoxy-3-(trifluoromethyl)phenyl]-N'-(4-pyridin-3-yl-1,3-thiazol-2-yl)oxamide
CID 58966267
2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 24896323
N-[4-(1,1-difluorooctyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 58966366
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 24896119
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-2-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 123767053
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 24896501
1-[4-(2-methyl-3-pyridinyl)-1,3-thiazol-2-yl]-1-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 24896071
3-(4-octoxyphenyl)pyridine
CID 90176946
methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate
CID 58966347
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide
CID 91098612
N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791543
N'-hydroxy-4-[5-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 11677232

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896460) is 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is LSQGZKVSOGEIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-3-4-5-13-27-18-10-8-17(9-11-18)25(20(22)26)21-24-19(15-28-21)16-7-6-12-23-14-16/h6-12,14-15H,2-5,13H2,1H3,(H2,22,26).
What are the key properties of 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 396.52 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).