1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea

C17H27N3O2S — CID 75477678

IUPAC1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCC(CNC(=O)NC1CCOC2(CCCCC2)C1)c1nccs1
InChIInChI=1S/C17H27N3O2S/c1-13(15-18-8-10-23-15)12-19-16(21)20-14-5-9-22-17(11-14)6-3-2-4-7-17/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,19,20,21)
InChIKeyXXPQADDGWIDVRD-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.43
Rot. Bonds4

About 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea

1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 75477678) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID75477678
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCC(CNC(=O)NC1CCOC2(CCCCC2)C1)c1nccs1
InChIInChI=1S/C17H27N3O2S/c1-13(15-18-8-10-23-15)12-19-16(21)20-14-5-9-22-17(11-14)6-3-2-4-7-17/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,19,20,21)
InChIKeyXXPQADDGWIDVRD-UHFFFAOYSA-N
XLogP3.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea (CID 75477678) is 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea is CC(CNC(=O)NC1CCOC2(CCCCC2)C1)c1nccs1.
What is the InChIKey of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is XXPQADDGWIDVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(15-18-8-10-23-15)12-19-16(21)20-14-5-9-22-17(11-14)6-3-2-4-7-17/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 337.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 75477678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).