N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide

C25H26N4OS2 — CID 69390178

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)C1=NN=C3CC=C(c4ccc(-c5ccsc5)s4)C=C31)C2
InChIInChI=1S/C25H26N4OS2/c1-29-18-3-2-4-19(29)13-17(12-18)26-25(30)24-20-11-15(5-6-21(20)27-28-24)22-7-8-23(32-22)16-9-10-31-14-16/h5,7-11,14,17-19H,2-4,6,12-13H2,1H3,(H,26,30)
InChIKeyKDTDTYWTERFNSK-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.13
Rot. Bonds4

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide (PubChem CID 69390178) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide
PubChem CID69390178
Molecular FormulaC25H26N4OS2
Molecular Weight462.64 g/mol
Exact Mass462.15
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)C1=NN=C3CC=C(c4ccc(-c5ccsc5)s4)C=C31)C2
InChIInChI=1S/C25H26N4OS2/c1-29-18-3-2-4-19(29)13-17(12-18)26-25(30)24-20-11-15(5-6-21(20)27-28-24)22-7-8-23(32-22)16-9-10-31-14-16/h5,7-11,14,17-19H,2-4,6,12-13H2,1H3,(H,26,30)
InChIKeyKDTDTYWTERFNSK-UHFFFAOYSA-N
XLogP5.13
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide (CID 69390178) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide is CN1C2CCCC1CC(NC(=O)C1=NN=C3CC=C(c4ccc(-c5ccsc5)s4)C=C31)C2.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide?
The InChIKey is KDTDTYWTERFNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-29-18-3-2-4-19(29)13-17(12-18)26-25(30)24-20-11-15(5-6-21(20)27-28-24)22-7-8-23(32-22)16-9-10-31-14-16/h5,7-11,14,17-19H,2-4,6,12-13H2,1H3,(H,26,30).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-5-(5-thiophen-3-ylthiophen-2-yl)-7H-indazole-3-carboxamide is sourced from PubChem (CID 69390178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).