O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate

C28H27N7OS — CID 89120753

IUPACO-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCC4CC(OC(=S)n4ccnc4)C5)cc3)cc12
InChIInChI=1S/C28H27N7OS/c29-26-12-23-24-9-19(13-32-27(24)33-25(23)14-31-26)18-3-1-17(2-4-18)15-35-20-5-6-21(35)11-22(10-20)36-28(37)34-8-7-30-16-34/h1-4,7-9,12-14,16,20-22H,5-6,10-11,15H2,(H2,29,31)(H,32,33)
InChIKeyKCUSVQWUCZVSGG-UHFFFAOYSA-N
MW509.64 g/mol
LogP4.90
Rot. Bonds4

About O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate

O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate (PubChem CID 89120753) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate
PubChem CID89120753
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC NameO-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCC4CC(OC(=S)n4ccnc4)C5)cc3)cc12
InChIInChI=1S/C28H27N7OS/c29-26-12-23-24-9-19(13-32-27(24)33-25(23)14-31-26)18-3-1-17(2-4-18)15-35-20-5-6-21(35)11-22(10-20)36-28(37)34-8-7-30-16-34/h1-4,7-9,12-14,16,20-22H,5-6,10-11,15H2,(H2,29,31)(H,32,33)
InChIKeyKCUSVQWUCZVSGG-UHFFFAOYSA-N
XLogP4.90
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate?
The IUPAC name of O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate (CID 89120753) is O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate is Nc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4C5CCC4CC(OC(=S)n4ccnc4)C5)cc3)cc12.
What is the InChIKey of O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate?
The InChIKey is KCUSVQWUCZVSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS/c29-26-12-23-24-9-19(13-32-27(24)33-25(23)14-31-26)18-3-1-17(2-4-18)15-35-20-5-6-21(35)11-22(10-20)36-28(37)34-8-7-30-16-34/h1-4,7-9,12-14,16,20-22H,5-6,10-11,15H2,(H2,29,31)(H,32,33).
What are the key properties of O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate?
O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate has a molecular weight of 509.64 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate is sourced from PubChem (CID 89120753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).