3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C16H25N3O2S — CID 71868010

IUPAC3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCOC1CC(NC(=O)N(C)Cc2csc(C)n2)C12CCC2
InChIInChI=1S/C16H25N3O2S/c1-4-21-14-8-13(16(14)6-5-7-16)18-15(20)19(3)9-12-10-22-11(2)17-12/h10,13-14H,4-9H2,1-3H3,(H,18,20)
InChIKeyFDGBSDJWCHDGEL-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.94
Rot. Bonds5

About 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 71868010) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID71868010
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCOC1CC(NC(=O)N(C)Cc2csc(C)n2)C12CCC2
InChIInChI=1S/C16H25N3O2S/c1-4-21-14-8-13(16(14)6-5-7-16)18-15(20)19(3)9-12-10-22-11(2)17-12/h10,13-14H,4-9H2,1-3H3,(H,18,20)
InChIKeyFDGBSDJWCHDGEL-UHFFFAOYSA-N
XLogP2.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.94
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-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 71868010) is 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is CCOC1CC(NC(=O)N(C)Cc2csc(C)n2)C12CCC2.
What is the InChIKey of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is FDGBSDJWCHDGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-21-14-8-13(16(14)6-5-7-16)18-15(20)19(3)9-12-10-22-11(2)17-12/h10,13-14H,4-9H2,1-3H3,(H,18,20).
What are the key properties of 3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 323.46 g/mol, XLogP of 2.94, 5 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-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 71868010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).