1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea

C13H23N3O2S — CID 96522633

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
SMILESCSC[C@@H](C)NC(=O)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H23N3O2S/c1-9(8-19-5)16-12(17)15-7-11-14-6-10(18-11)13(2,3)4/h6,9H,7-8H2,1-5H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyFMDOTCURSKVZGQ-SECBINFHSA-N
MW285.41 g/mol
LogP2.52
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea (PubChem CID 96522633) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
PubChem CID96522633
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
SMILESCSC[C@@H](C)NC(=O)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C13H23N3O2S/c1-9(8-19-5)16-12(17)15-7-11-14-6-10(18-11)13(2,3)4/h6,9H,7-8H2,1-5H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyFMDOTCURSKVZGQ-SECBINFHSA-N
XLogP2.52
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea (CID 96522633) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea is CSC[C@@H](C)NC(=O)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The InChIKey is FMDOTCURSKVZGQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(8-19-5)16-12(17)15-7-11-14-6-10(18-11)13(2,3)4/h6,9H,7-8H2,1-5H3,(H2,15,16,17)/t9-/m1/s1.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea has a molecular weight of 285.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea is sourced from PubChem (CID 96522633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).