tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate

C31H37F2N5O5S — CID 118183533

About tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate

tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate (PubChem CID 118183533) has the molecular formula C31H37F2N5O5S and a molecular weight of 629.73 g/mol. Its IUPAC name is tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 118183533
• Molecular Formula: C31H37F2N5O5S
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.25
• IUPAC Name: tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate
• SMILES: CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)N(C)C2=O
• InChI: InChI=1S/C31H37F2N5O5S/c1-6-7-14-42-26-24-28(40)36(5)31(10-12-37(13-11-31)29(41)43-30(2,3)4)18-38(24)17-21(25(26)39)27-35-34-23(44-27)15-19-8-9-20(32)16-22(19)33/h8-9,16-17H,6-7,10-15,18H2,1-5H3
• InChIKey: NRYANQXOMVUIIS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 106.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate (CID 118183533) is tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate is CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)N(C)C2=O.

What is the InChIKey of tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate?

The InChIKey is NRYANQXOMVUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O5S/c1-6-7-14-42-26-24-28(40)36(5)31(10-12-37(13-11-31)29(41)43-30(2,3)4)18-38(24)17-21(25(26)39)27-35-34-23(44-27)15-19-8-9-20(32)16-22(19)33/h8-9,16-17H,6-7,10-15,18H2,1-5H3.

What are the key properties of tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate?

tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 629.73 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118183533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).