7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

C31H36F2N6O4S2 — CID 123332129

IUPAC7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
SMILESC=S1(=C)CCC(CNC(=O)C2CCC3(CC2)N(C)C(=O)c2c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5F)s4)cn2N3C)C1
InChIInChI=1S/C31H36F2N6O4S2/c1-37-30(43)25-27(41)26(40)22(29-36-35-24(44-29)13-20-5-6-21(32)14-23(20)33)16-39(25)38(2)31(37)10-7-19(8-11-31)28(42)34-15-18-9-12-45(3,4)17-18/h5-6,14,16,18-19,41H,3-4,7-13,15,17H2,1-2H3,(H,34,42)
InChIKeyPFYXGXFOHDAGCL-UHFFFAOYSA-N
MW658.80 g/mol
LogP3.29
Rot. Bonds6

About 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide

7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (PubChem CID 123332129) has the molecular formula C31H36F2N6O4S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.

Molecular Properties

Compound Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
PubChem CID123332129
Molecular FormulaC31H36F2N6O4S2
Molecular Weight658.80 g/mol
Exact Mass658.22
IUPAC Name7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
SMILESC=S1(=C)CCC(CNC(=O)C2CCC3(CC2)N(C)C(=O)c2c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5F)s4)cn2N3C)C1
InChIInChI=1S/C31H36F2N6O4S2/c1-37-30(43)25-27(41)26(40)22(29-36-35-24(44-29)13-20-5-6-21(32)14-23(20)33)16-39(25)38(2)31(37)10-7-19(8-11-31)28(42)34-15-18-9-12-45(3,4)17-18/h5-6,14,16,18-19,41H,3-4,7-13,15,17H2,1-2H3,(H,34,42)
InChIKeyPFYXGXFOHDAGCL-UHFFFAOYSA-N
XLogP3.29
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The IUPAC name of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide (CID 123332129) is 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide.
What is the SMILES notation for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The canonical SMILES for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is C=S1(=C)CCC(CNC(=O)C2CCC3(CC2)N(C)C(=O)c2c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5F)s4)cn2N3C)C1.
What is the InChIKey of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
The InChIKey is PFYXGXFOHDAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O4S2/c1-37-30(43)25-27(41)26(40)22(29-36-35-24(44-29)13-20-5-6-21(32)14-23(20)33)16-39(25)38(2)31(37)10-7-19(8-11-31)28(42)34-15-18-9-12-45(3,4)17-18/h5-6,14,16,18-19,41H,3-4,7-13,15,17H2,1-2H3,(H,34,42).
What are the key properties of 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide?
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide has a molecular weight of 658.80 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-[(1,1-dimethylidenethiolan-3-yl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[cyclohexane-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide is sourced from PubChem (CID 123332129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).