9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione

C28H32F2N4O4S — CID 69087589

About 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione

9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione (PubChem CID 69087589) has the molecular formula C28H32F2N4O4S and a molecular weight of 558.65 g/mol. Its IUPAC name is 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione.

Molecular Properties

• Compound Name: 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione
• PubChem CID: 69087589
• Molecular Formula: C28H32F2N4O4S
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.21
• IUPAC Name: 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione
• SMILES: CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)C1(CCOCC1)CN(C(C)C)C2=O
• InChI: InChI=1S/C28H32F2N4O4S/c1-4-5-10-38-25-23-27(36)33(17(2)3)16-28(8-11-37-12-9-28)34(23)15-20(24(25)35)26-32-31-22(39-26)13-18-6-7-19(29)14-21(18)30/h6-7,14-15,17H,4-5,8-13,16H2,1-3H3
• InChIKey: QFGIRDVDPWMKME-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione?

The IUPAC name of 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione (CID 69087589) is 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione.

What is the SMILES notation for 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione?

The canonical SMILES for 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione is CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)C1(CCOCC1)CN(C(C)C)C2=O.

What is the InChIKey of 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione?

The InChIKey is QFGIRDVDPWMKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4S/c1-4-5-10-38-25-23-27(36)33(17(2)3)16-28(8-11-37-12-9-28)34(23)15-20(24(25)35)26-32-31-22(39-26)13-18-6-7-19(29)14-21(18)30/h6-7,14-15,17H,4-5,8-13,16H2,1-3H3.

What are the key properties of 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione?

9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione has a molecular weight of 558.65 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,4'-oxane]-1,8-dione is sourced from PubChem (CID 69087589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).