1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea

C17H27N3O3 — CID 139009735

IUPAC1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESCc1cc(CN(C)C(=O)NC2CCOC3(CCCCC3)C2)no1
InChIInChI=1S/C17H27N3O3/c1-13-10-15(19-23-13)12-20(2)16(21)18-14-6-9-22-17(11-14)7-4-3-5-8-17/h10,14H,3-9,11-12H2,1-2H3,(H,18,21)
InChIKeyPICUTWVLTJCLLI-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.01
Rot. Bonds3

About 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea

1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea (PubChem CID 139009735) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
PubChem CID139009735
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
SMILESCc1cc(CN(C)C(=O)NC2CCOC3(CCCCC3)C2)no1
InChIInChI=1S/C17H27N3O3/c1-13-10-15(19-23-13)12-20(2)16(21)18-14-6-9-22-17(11-14)7-4-3-5-8-17/h10,14H,3-9,11-12H2,1-2H3,(H,18,21)
InChIKeyPICUTWVLTJCLLI-UHFFFAOYSA-N
XLogP3.01
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The IUPAC name of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea (CID 139009735) is 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea.
What is the SMILES notation for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The canonical SMILES for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea is Cc1cc(CN(C)C(=O)NC2CCOC3(CCCCC3)C2)no1.
What is the InChIKey of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
The InChIKey is PICUTWVLTJCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-10-15(19-23-13)12-20(2)16(21)18-14-6-9-22-17(11-14)7-4-3-5-8-17/h10,14H,3-9,11-12H2,1-2H3,(H,18,21).
What are the key properties of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea?
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea has a molecular weight of 321.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea is sourced from PubChem (CID 139009735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).