N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide

C20H22N4O2S — CID 126842485

IUPACN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(-c3nccs3)c3ccccc13)C2
InChIInChI=1S/C20H22N4O2S/c1-23-14-8-13(9-15(23)12-26-11-14)22-19(25)17-10-24(20-21-6-7-27-20)18-5-3-2-4-16(17)18/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,22,25)
InChIKeyKBYTWMRQIRQWOU-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.68
Rot. Bonds3

About N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide

N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide (PubChem CID 126842485) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide
PubChem CID126842485
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(-c3nccs3)c3ccccc13)C2
InChIInChI=1S/C20H22N4O2S/c1-23-14-8-13(9-15(23)12-26-11-14)22-19(25)17-10-24(20-21-6-7-27-20)18-5-3-2-4-16(17)18/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,22,25)
InChIKeyKBYTWMRQIRQWOU-UHFFFAOYSA-N
XLogP2.68
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide?
The IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide (CID 126842485) is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide.
What is the SMILES notation for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide?
The canonical SMILES for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide is CN1C2COCC1CC(NC(=O)c1cn(-c3nccs3)c3ccccc13)C2.
What is the InChIKey of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide?
The InChIKey is KBYTWMRQIRQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-23-14-8-13(9-15(23)12-26-11-14)22-19(25)17-10-24(20-21-6-7-27-20)18-5-3-2-4-16(17)18/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,22,25).
What are the key properties of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide?
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-2-yl)indole-3-carboxamide is sourced from PubChem (CID 126842485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).