(3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

C21H29NO3S — CID 124796560

About (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

(3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 124796560) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 124796560
• Molecular Formula: C21H29NO3S
• Molecular Weight: 375.53 g/mol
• Exact Mass: 375.19
• IUPAC Name: (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
• SMILES: Cc1cc(C)cc(C(=O)N2CC3(C[C@@H](OCC4CCOCC4)CS3)C2)c1
• InChI: InChI=1S/C21H29NO3S/c1-15-7-16(2)9-18(8-15)20(23)22-13-21(14-22)10-19(12-26-21)25-11-17-3-5-24-6-4-17/h7-9,17,19H,3-6,10-14H2,1-2H3/t19-/m1/s1
• InChIKey: VCERVBXWVZEVTD-LJQANCHMSA-N
• XLogP: 3.45
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 124796560) is (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cc(C)cc(C(=O)N2CC3(C[C@@H](OCC4CCOCC4)CS3)C2)c1.

What is the InChIKey of (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

The InChIKey is VCERVBXWVZEVTD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-15-7-16(2)9-18(8-15)20(23)22-13-21(14-22)10-19(12-26-21)25-11-17-3-5-24-6-4-17/h7-9,17,19H,3-6,10-14H2,1-2H3/t19-/m1/s1.

What are the key properties of (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?

(3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 375.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 124796560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).