1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea

C19H29N3O5S — CID 160739803

IUPAC1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea
SMILESCC(C)n1c(=O)oc2cc(NC(=O)NCCCCCS(=O)(=O)C(C)C)ccc21
InChIInChI=1S/C19H29N3O5S/c1-13(2)22-16-9-8-15(12-17(16)27-19(22)24)21-18(23)20-10-6-5-7-11-28(25,26)14(3)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,20,21,23)
InChIKeyRVKQNNIFHVNSRJ-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.29
Rot. Bonds9

About 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea

1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea (PubChem CID 160739803) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea.

Molecular Properties

Compound Name1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea
PubChem CID160739803
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea
SMILESCC(C)n1c(=O)oc2cc(NC(=O)NCCCCCS(=O)(=O)C(C)C)ccc21
InChIInChI=1S/C19H29N3O5S/c1-13(2)22-16-9-8-15(12-17(16)27-19(22)24)21-18(23)20-10-6-5-7-11-28(25,26)14(3)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,20,21,23)
InChIKeyRVKQNNIFHVNSRJ-UHFFFAOYSA-N
XLogP3.29
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50797230
1-(3-fluorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50796699
1-(2-ethoxyphenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50797372
4-ethyl-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)benzamide
CID 50820635
N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 50797257
1-(1-butylsulfonylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 24812274
2-(4-methylphenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)acetamide
CID 50797086
1-[3-(2-ethylimidazol-1-yl)propyl]-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 74239820
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 111120714
1-(1-butanoylpiperidin-4-yl)-1-methyl-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 24812176
6-fluoro-3-propan-2-yl-1,3-benzoxazol-2-one
CID 89210533
1-(2,5-dimethylphenyl)-5-oxo-N-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
CID 46937668

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea?
The IUPAC name of 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea (CID 160739803) is 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea.
What is the SMILES notation for 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea?
The canonical SMILES for 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea is CC(C)n1c(=O)oc2cc(NC(=O)NCCCCCS(=O)(=O)C(C)C)ccc21.
What is the InChIKey of 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea?
The InChIKey is RVKQNNIFHVNSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-13(2)22-16-9-8-15(12-17(16)27-19(22)24)21-18(23)20-10-6-5-7-11-28(25,26)14(3)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea?
1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea has a molecular weight of 411.52 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)-3-(5-propan-2-ylsulfonylpentyl)urea is sourced from PubChem (CID 160739803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).