3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea

C17H27N3O2S — CID 75503919

IUPAC3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCCOC1CC(NC(=O)N(C)CC(C)c2nccs2)C12CCC2
InChIInChI=1S/C17H27N3O2S/c1-4-22-14-10-13(17(14)6-5-7-17)19-16(21)20(3)11-12(2)15-18-8-9-23-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,19,21)
InChIKeyXLEGJDPNGXRSLG-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.24
Rot. Bonds6

About 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea

3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 75503919) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID75503919
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCCOC1CC(NC(=O)N(C)CC(C)c2nccs2)C12CCC2
InChIInChI=1S/C17H27N3O2S/c1-4-22-14-10-13(17(14)6-5-7-17)19-16(21)20(3)11-12(2)15-18-8-9-23-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,19,21)
InChIKeyXLEGJDPNGXRSLG-UHFFFAOYSA-N
XLogP3.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea (CID 75503919) is 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea is CCOC1CC(NC(=O)N(C)CC(C)c2nccs2)C12CCC2.
What is the InChIKey of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is XLEGJDPNGXRSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-22-14-10-13(17(14)6-5-7-17)19-16(21)20(3)11-12(2)15-18-8-9-23-15/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,19,21).
What are the key properties of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea?
3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 337.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 75503919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).