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

C16H25N3O2S — CID 97029407

IUPAC3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCO[C@@H]1C[C@H](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)/t13-,14+/m0/s1
InChIKeyFDGBSDJWCHDGEL-UONOGXRCSA-N
MW323.46 g/mol
LogP2.94
Rot. Bonds5

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

3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 97029407) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID97029407
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCCO[C@@H]1C[C@H](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)/t13-,14+/m0/s1
InChIKeyFDGBSDJWCHDGEL-UONOGXRCSA-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-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 97029407) is 3-[(1S,3R)-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-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is CCO[C@@H]1C[C@H](NC(=O)N(C)Cc2csc(C)n2)C12CCC2.
What is the InChIKey of 3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is FDGBSDJWCHDGEL-UONOGXRCSA-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)/t13-,14+/m0/s1.
What are the key properties of 3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
3-[(1S,3R)-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-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 97029407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).