8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane

C24H30FN5S — CID 143889106

IUPAC8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane
SMILESCCc1[nH]nc2ccc(CN3CCC4(CC3C)CN(C)SN4c3cccc(F)c3)cc12
InChIInChI=1S/C24H30FN5S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)31-30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)
InChIKeyZZPWFGVMDVNZBQ-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.00
Rot. Bonds4

About 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane

8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane (PubChem CID 143889106) has the molecular formula C24H30FN5S and a molecular weight of 439.60 g/mol. Its IUPAC name is 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane
PubChem CID143889106
Molecular FormulaC24H30FN5S
Molecular Weight439.60 g/mol
Exact Mass439.22
IUPAC Name8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane
SMILESCCc1[nH]nc2ccc(CN3CCC4(CC3C)CN(C)SN4c3cccc(F)c3)cc12
InChIInChI=1S/C24H30FN5S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)31-30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27)
InChIKeyZZPWFGVMDVNZBQ-UHFFFAOYSA-N
XLogP5.00
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane 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 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane?
The IUPAC name of 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane (CID 143889106) is 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane.
What is the SMILES notation for 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane?
The canonical SMILES for 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane is CCc1[nH]nc2ccc(CN3CCC4(CC3C)CN(C)SN4c3cccc(F)c3)cc12.
What is the InChIKey of 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane?
The InChIKey is ZZPWFGVMDVNZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5S/c1-4-22-21-12-18(8-9-23(21)27-26-22)15-29-11-10-24(14-17(29)2)16-28(3)31-30(24)20-7-5-6-19(25)13-20/h5-9,12-13,17H,4,10-11,14-16H2,1-3H3,(H,26,27).
What are the key properties of 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane?
8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane has a molecular weight of 439.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-ethyl-2H-indazol-5-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decane is sourced from PubChem (CID 143889106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).