1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

C17H28N4O4 — CID 129342076

IUPAC1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCC(C)c1noc([C@H](NC(=O)N[C@@H]2CCO[C@H]2C)C2CCOCC2)n1
InChIInChI=1S/C17H28N4O4/c1-10(2)15-20-16(25-21-15)14(12-4-7-23-8-5-12)19-17(22)18-13-6-9-24-11(13)3/h10-14H,4-9H2,1-3H3,(H2,18,19,22)/t11-,13+,14+/m0/s1
InChIKeyZUHLTUXWDJOYRG-IACUBPJLSA-N
MW352.44 g/mol
LogP2.14
Rot. Bonds5

About 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 129342076) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
PubChem CID129342076
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCC(C)c1noc([C@H](NC(=O)N[C@@H]2CCO[C@H]2C)C2CCOCC2)n1
InChIInChI=1S/C17H28N4O4/c1-10(2)15-20-16(25-21-15)14(12-4-7-23-8-5-12)19-17(22)18-13-6-9-24-11(13)3/h10-14H,4-9H2,1-3H3,(H2,18,19,22)/t11-,13+,14+/m0/s1
InChIKeyZUHLTUXWDJOYRG-IACUBPJLSA-N
XLogP2.14
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
The IUPAC name of 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 129342076) is 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea is CC(C)c1noc([C@H](NC(=O)N[C@@H]2CCO[C@H]2C)C2CCOCC2)n1.
What is the InChIKey of 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
The InChIKey is ZUHLTUXWDJOYRG-IACUBPJLSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-10(2)15-20-16(25-21-15)14(12-4-7-23-8-5-12)19-17(22)18-13-6-9-24-11(13)3/h10-14H,4-9H2,1-3H3,(H2,18,19,22)/t11-,13+,14+/m0/s1.
What are the key properties of 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea?
1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 352.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-methyloxolan-3-yl]-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 129342076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).