1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea

C16H23N7O2 — CID 95326899

IUPAC1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
SMILESCCc1noc(CN(C)C(=O)N[C@@H]2CCCN(c3ncccn3)C2)n1
InChIInChI=1S/C16H23N7O2/c1-3-13-20-14(25-21-13)11-22(2)16(24)19-12-6-4-9-23(10-12)15-17-7-5-8-18-15/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,19,24)/t12-/m1/s1
InChIKeyVNRKXMSFHOBUMK-GFCCVEGCSA-N
MW345.41 g/mol
LogP1.23
Rot. Bonds5

About 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea (PubChem CID 95326899) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
PubChem CID95326899
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
SMILESCCc1noc(CN(C)C(=O)N[C@@H]2CCCN(c3ncccn3)C2)n1
InChIInChI=1S/C16H23N7O2/c1-3-13-20-14(25-21-13)11-22(2)16(24)19-12-6-4-9-23(10-12)15-17-7-5-8-18-15/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,19,24)/t12-/m1/s1
InChIKeyVNRKXMSFHOBUMK-GFCCVEGCSA-N
XLogP1.23
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea (CID 95326899) is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The canonical SMILES for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea is CCc1noc(CN(C)C(=O)N[C@@H]2CCCN(c3ncccn3)C2)n1.
What is the InChIKey of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The InChIKey is VNRKXMSFHOBUMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-3-13-20-14(25-21-13)11-22(2)16(24)19-12-6-4-9-23(10-12)15-17-7-5-8-18-15/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,19,24)/t12-/m1/s1.
What are the key properties of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea has a molecular weight of 345.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea is sourced from PubChem (CID 95326899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).