1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea

C17H22FN3O2S — CID 55769039

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
SMILESCc1noc(C)c1CN(C)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C17H22FN3O2S/c1-12-15(13(2)23-20-12)10-21(3)17(22)19-8-9-24-11-14-6-4-5-7-16(14)18/h4-7H,8-11H2,1-3H3,(H,19,22)
InChIKeyQGBPLTHORKBMEQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.51
Rot. Bonds7

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea (PubChem CID 55769039) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
PubChem CID55769039
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
SMILESCc1noc(C)c1CN(C)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C17H22FN3O2S/c1-12-15(13(2)23-20-12)10-21(3)17(22)19-8-9-24-11-14-6-4-5-7-16(14)18/h4-7H,8-11H2,1-3H3,(H,19,22)
InChIKeyQGBPLTHORKBMEQ-UHFFFAOYSA-N
XLogP3.51
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.51
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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 9490211
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 17396497
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 47862975
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-N-methylbenzamide
CID 55567664
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 77095977
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(methylamino)benzamide
CID 61378051
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluorophenyl)-1-methylurea
CID 47192595
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
(2R)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methylphenoxy)propanamide
CID 94012917
3-[3-(2,3-dihydroindol-1-yl)propyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 51084468
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46673381

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea (CID 55769039) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea is Cc1noc(C)c1CN(C)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
The InChIKey is QGBPLTHORKBMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-12-15(13(2)23-20-12)10-21(3)17(22)19-8-9-24-11-14-6-4-5-7-16(14)18/h4-7H,8-11H2,1-3H3,(H,19,22).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea has a molecular weight of 351.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea is sourced from PubChem (CID 55769039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).