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

C17H27N3O2S — CID 97306075

IUPAC1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESC[C@H](CNC(=O)N[C@@H]1CCOC2(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)/t13-,14-/m1/s1
InChIKeyXXPQADDGWIDVRD-ZIAGYGMSSA-N
MW337.49 g/mol
LogP3.43
Rot. Bonds4

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

1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 97306075) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID97306075
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
SMILESC[C@H](CNC(=O)N[C@@H]1CCOC2(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)/t13-,14-/m1/s1
InChIKeyXXPQADDGWIDVRD-ZIAGYGMSSA-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

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

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Related Compounds

1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235596
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235599
1-[(9R)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234996
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(2R)-2-thiophen-3-ylpropyl]urea
CID 97234998
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97085294
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(9R)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97234916
1-oxaspiro[5.5]undecan-4-yl(1,3-thiazol-2-yl)methanol
CID 113373079
1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235565
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea
CID 97235585
1-[1-(4-hydroxyphenyl)propan-2-yl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 86769678

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea (CID 97306075) is 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea is C[C@H](CNC(=O)N[C@@H]1CCOC2(CCCCC2)C1)c1nccs1.
What is the InChIKey of 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is XXPQADDGWIDVRD-ZIAGYGMSSA-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)/t13-,14-/m1/s1.
What are the key properties of 1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea?
1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-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-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 97306075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).