1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

C14H17N3O4S — CID 47749223

IUPAC1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCc1ccc(S(C)(=O)=O)c(NC(=O)NCc2cc(C)on2)c1
InChIInChI=1S/C14H17N3O4S/c1-9-4-5-13(22(3,19)20)12(6-9)16-14(18)15-8-11-7-10(2)21-17-11/h4-7H,8H2,1-3H3,(H2,15,16,18)
InChIKeyGRRXQMITEIVAOS-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.02
Rot. Bonds4

About 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 47749223) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
PubChem CID47749223
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCc1ccc(S(C)(=O)=O)c(NC(=O)NCc2cc(C)on2)c1
InChIInChI=1S/C14H17N3O4S/c1-9-4-5-13(22(3,19)20)12(6-9)16-14(18)15-8-11-7-10(2)21-17-11/h4-7H,8H2,1-3H3,(H2,15,16,18)
InChIKeyGRRXQMITEIVAOS-UHFFFAOYSA-N
XLogP2.02
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 47745684
1-(4-chlorophenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 110747513
5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 62514497
2-hydroxy-4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47398917
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51093356
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylurea
CID 110747518
3,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 47728425
1-(5-methyl-1,2-oxazol-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 47125787
4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide
CID 62301940
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 130290213
2-amino-3,3-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 76923478
N-[2-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]phenyl]cyclopentanecarboxamide
CID 118777640

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (CID 47749223) is 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is Cc1ccc(S(C)(=O)=O)c(NC(=O)NCc2cc(C)on2)c1.
What is the InChIKey of 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is GRRXQMITEIVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-4-5-13(22(3,19)20)12(6-9)16-14(18)15-8-11-7-10(2)21-17-11/h4-7H,8H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 323.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-methylsulfonylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 47749223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).