1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea

C17H19ClFN5O3 — CID 137280192

IUPAC1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea
SMILESO=C(Nc1conc1/C(=N/c1ccc(F)c(Cl)c1)NO)NC1CCCCC1
InChIInChI=1S/C17H19ClFN5O3/c18-12-8-11(6-7-13(12)19)20-16(23-26)15-14(9-27-24-15)22-17(25)21-10-4-2-1-3-5-10/h6-10,26H,1-5H2,(H,20,23)(H2,21,22,25)
InChIKeyADQAKIDEFVWWJB-UHFFFAOYSA-N
MW395.82 g/mol
LogP3.98
Rot. Bonds4

About 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea

1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea (PubChem CID 137280192) has the molecular formula C17H19ClFN5O3 and a molecular weight of 395.82 g/mol. Its IUPAC name is 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea
PubChem CID137280192
Molecular FormulaC17H19ClFN5O3
Molecular Weight395.82 g/mol
Exact Mass395.12
IUPAC Name1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea
SMILESO=C(Nc1conc1/C(=N/c1ccc(F)c(Cl)c1)NO)NC1CCCCC1
InChIInChI=1S/C17H19ClFN5O3/c18-12-8-11(6-7-13(12)19)20-16(23-26)15-14(9-27-24-15)22-17(25)21-10-4-2-1-3-5-10/h6-10,26H,1-5H2,(H,20,23)(H2,21,22,25)
InChIKeyADQAKIDEFVWWJB-UHFFFAOYSA-N
XLogP3.98
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea
CID 137280188
N'-(3-chloro-4-fluorophenyl)-4-(3-cyclohexyl-2-sulfanylidenepropyl)-N-hydroxy-1,2-oxazole-3-carboximidamide
CID 159702370
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
CID 47103534
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
1-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-3-cyclohexylurea
CID 113047848
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
1-(5-amino-2-fluorophenyl)-3-cyclohexylurea
CID 16777424
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
1-cycloheptyl-3-(2-fluoro-4-methylphenyl)urea
CID 47132817
1-cyclohexyl-3-(2-fluoro-4-iodophenyl)urea
CID 1379880

Frequently Asked Questions

What is the IUPAC name of 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea?
The IUPAC name of 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea (CID 137280192) is 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea is O=C(Nc1conc1/C(=N/c1ccc(F)c(Cl)c1)NO)NC1CCCCC1.
What is the InChIKey of 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea?
The InChIKey is ADQAKIDEFVWWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O3/c18-12-8-11(6-7-13(12)19)20-16(23-26)15-14(9-27-24-15)22-17(25)21-10-4-2-1-3-5-10/h6-10,26H,1-5H2,(H,20,23)(H2,21,22,25).
What are the key properties of 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea?
1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea has a molecular weight of 395.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2-oxazol-4-yl]-3-cyclohexylurea is sourced from PubChem (CID 137280192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).