1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea

C13H19N3O2 — CID 97066909

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
SMILESCc1nc(CNC(=O)N[C@@H]2C=CCCC2)oc1C
InChIInChI=1S/C13H19N3O2/c1-9-10(2)18-12(15-9)8-14-13(17)16-11-6-4-3-5-7-11/h4,6,11H,3,5,7-8H2,1-2H3,(H2,14,16,17)/t11-/m1/s1
InChIKeyYFKZZZISQOXECU-LLVKDONJSA-N
MW249.31 g/mol
LogP2.20
Rot. Bonds3

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea

1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea (PubChem CID 97066909) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
PubChem CID97066909
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
SMILESCc1nc(CNC(=O)N[C@@H]2C=CCCC2)oc1C
InChIInChI=1S/C13H19N3O2/c1-9-10(2)18-12(15-9)8-14-13(17)16-11-6-4-3-5-7-11/h4,6,11H,3,5,7-8H2,1-2H3,(H2,14,16,17)/t11-/m1/s1
InChIKeyYFKZZZISQOXECU-LLVKDONJSA-N
XLogP2.20
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea (CID 97066909) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea is Cc1nc(CNC(=O)N[C@@H]2C=CCCC2)oc1C.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
The InChIKey is YFKZZZISQOXECU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-10(2)18-12(15-9)8-14-13(17)16-11-6-4-3-5-7-11/h4,6,11H,3,5,7-8H2,1-2H3,(H2,14,16,17)/t11-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea has a molecular weight of 249.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea is sourced from PubChem (CID 97066909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).