(2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

C28H33F2N5O3S — CID 130253235

About (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

(2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (PubChem CID 130253235) has the molecular formula C28H33F2N5O3S and a molecular weight of 557.67 g/mol. Its IUPAC name is (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

Molecular Properties

• Compound Name: (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
• PubChem CID: 130253235
• Molecular Formula: C28H33F2N5O3S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.23
• IUPAC Name: (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
• SMILES: CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)N(C)C1(CC[C@H](C)[C@@H]1C)N(C)C2=O
• InChI: InChI=1S/C28H33F2N5O3S/c1-6-7-12-38-25-23-27(37)33(4)28(11-10-16(2)17(28)3)34(5)35(23)15-20(24(25)36)26-32-31-22(39-26)13-18-8-9-19(29)14-21(18)30/h8-9,14-17H,6-7,10-13H2,1-5H3/t16-,17-,28?/m0/s1
• InChIKey: VCOSRIFKCYSJOT-VFEQBVOUSA-N
• XLogP: 4.83
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.83
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 (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

The IUPAC name of (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (CID 130253235) is (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

What is the SMILES notation for (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

The canonical SMILES for (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)N(C)C1(CC[C@H](C)[C@@H]1C)N(C)C2=O.

What is the InChIKey of (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

The InChIKey is VCOSRIFKCYSJOT-VFEQBVOUSA-N. The full InChI is InChI=1S/C28H33F2N5O3S/c1-6-7-12-38-25-23-27(37)33(4)28(11-10-16(2)17(28)3)34(5)35(23)15-20(24(25)36)26-32-31-22(39-26)13-18-8-9-19(29)14-21(18)30/h8-9,14-17H,6-7,10-13H2,1-5H3/t16-,17-,28?/m0/s1.

What are the key properties of (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

(2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione has a molecular weight of 557.67 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-5'-butoxy-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1',2,3,3'-tetramethylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is sourced from PubChem (CID 130253235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).