N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide

C22H24N4OS — CID 69372259

IUPACN-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide
SMILESCN1C2CCC1CC(NC(=O)C1=NN=C3CC=C(Sc4ccccc4)C=C31)C2
InChIInChI=1S/C22H24N4OS/c1-26-15-7-8-16(26)12-14(11-15)23-22(27)21-19-13-18(9-10-20(19)24-25-21)28-17-5-3-2-4-6-17/h2-6,9,13-16H,7-8,10-12H2,1H3,(H,23,27)
InChIKeyMGNXDZQYXILALI-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.54
Rot. Bonds4

About N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide

N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide (PubChem CID 69372259) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide
PubChem CID69372259
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC NameN-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide
SMILESCN1C2CCC1CC(NC(=O)C1=NN=C3CC=C(Sc4ccccc4)C=C31)C2
InChIInChI=1S/C22H24N4OS/c1-26-15-7-8-16(26)12-14(11-15)23-22(27)21-19-13-18(9-10-20(19)24-25-21)28-17-5-3-2-4-6-17/h2-6,9,13-16H,7-8,10-12H2,1H3,(H,23,27)
InChIKeyMGNXDZQYXILALI-UHFFFAOYSA-N
XLogP3.54
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide?
The IUPAC name of N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide (CID 69372259) is N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide.
What is the SMILES notation for N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide?
The canonical SMILES for N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide is CN1C2CCC1CC(NC(=O)C1=NN=C3CC=C(Sc4ccccc4)C=C31)C2.
What is the InChIKey of N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide?
The InChIKey is MGNXDZQYXILALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-26-15-7-8-16(26)12-14(11-15)23-22(27)21-19-13-18(9-10-20(19)24-25-21)28-17-5-3-2-4-6-17/h2-6,9,13-16H,7-8,10-12H2,1H3,(H,23,27).
What are the key properties of N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide?
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-phenylsulfanyl-7H-indazole-3-carboxamide is sourced from PubChem (CID 69372259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).