3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C18H20N4O4S — CID 42979901

About 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 42979901) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 42979901
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• SMILES: Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCSC4)C3=O)c2C)no1
• InChI: InChI=1S/C18H20N4O4S/c1-10-6-13(12(3)22(10)15-7-11(2)26-20-15)14(23)8-21-16(24)18(19-17(21)25)4-5-27-9-18/h6-7H,4-5,8-9H2,1-3H3,(H,19,25)
• InChIKey: DCIBFSJLYYMBSF-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 42979901) is 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCSC4)C3=O)c2C)no1.

What is the InChIKey of 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The InChIKey is DCIBFSJLYYMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-10-6-13(12(3)22(10)15-7-11(2)26-20-15)14(23)8-21-16(24)18(19-17(21)25)4-5-27-9-18/h6-7H,4-5,8-9H2,1-3H3,(H,19,25).

What are the key properties of 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 388.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 42979901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).