1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

C20H27N5O3 — CID 67832171

IUPAC1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCOCc1noc(-c2ccccc2NC(=O)NC2CC3CCCC(C2)N3C)n1
InChIInChI=1S/C20H27N5O3/c1-25-14-6-5-7-15(25)11-13(10-14)21-20(26)22-17-9-4-3-8-16(17)19-23-18(12-27-2)24-28-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H2,21,22,26)
InChIKeySGHRGVYUKCAVCS-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.02
Rot. Bonds5

About 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (PubChem CID 67832171) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.

Molecular Properties

Compound Name1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
PubChem CID67832171
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCOCc1noc(-c2ccccc2NC(=O)NC2CC3CCCC(C2)N3C)n1
InChIInChI=1S/C20H27N5O3/c1-25-14-6-5-7-15(25)11-13(10-14)21-20(26)22-17-9-4-3-8-16(17)19-23-18(12-27-2)24-28-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H2,21,22,26)
InChIKeySGHRGVYUKCAVCS-UHFFFAOYSA-N
XLogP3.02
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The IUPAC name of 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (CID 67832171) is 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.
What is the SMILES notation for 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The canonical SMILES for 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is COCc1noc(-c2ccccc2NC(=O)NC2CC3CCCC(C2)N3C)n1.
What is the InChIKey of 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The InChIKey is SGHRGVYUKCAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-25-14-6-5-7-15(25)11-13(10-14)21-20(26)22-17-9-4-3-8-16(17)19-23-18(12-27-2)24-28-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea has a molecular weight of 385.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is sourced from PubChem (CID 67832171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).