(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

C19H25N3O2S — CID 97374212

About (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97374212) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

• Compound Name: (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
• PubChem CID: 97374212
• Molecular Formula: C19H25N3O2S
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.17
• IUPAC Name: (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
• SMILES: Cc1ccc(CN2CC[C@]3(CC(=O)N(Cc4c(C)noc4C)C3)C2)s1
• InChI: InChI=1S/C19H25N3O2S/c1-13-4-5-16(25-13)9-21-7-6-19(11-21)8-18(23)22(12-19)10-17-14(2)20-24-15(17)3/h4-5H,6-12H2,1-3H3/t19-/m0/s1
• InChIKey: CYBHWRGPGAVTDQ-IBGZPJMESA-N
• XLogP: 3.29
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?

The IUPAC name of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 97374212) is (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

What is the SMILES notation for (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?

The canonical SMILES for (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(CN2CC[C@]3(CC(=O)N(Cc4c(C)noc4C)C3)C2)s1.

What is the InChIKey of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?

The InChIKey is CYBHWRGPGAVTDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-13-4-5-16(25-13)9-21-7-6-19(11-21)8-18(23)22(12-19)10-17-14(2)20-24-15(17)3/h4-5H,6-12H2,1-3H3/t19-/m0/s1.

What are the key properties of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?

(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 359.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97374212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).