(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate

C20H21N3O3S — CID 118436251

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3cncs3)c3ccccc13)C2
InChIInChI=1S/C20H21N3O3S/c1-22-13-6-15(7-14(22)11-25-10-13)26-20(24)17-9-23(19-8-21-12-27-19)18-5-3-2-4-16(17)18/h2-5,8-9,12-15H,6-7,10-11H2,1H3
InChIKeyCIPADSAXKOGFQW-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.11
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate (PubChem CID 118436251) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate
PubChem CID118436251
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3cncs3)c3ccccc13)C2
InChIInChI=1S/C20H21N3O3S/c1-22-13-6-15(7-14(22)11-25-10-13)26-20(24)17-9-23(19-8-21-12-27-19)18-5-3-2-4-16(17)18/h2-5,8-9,12-15H,6-7,10-11H2,1H3
InChIKeyCIPADSAXKOGFQW-UHFFFAOYSA-N
XLogP3.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-pyridin-3-ylindole-3-carboxylate
CID 89927783
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436235
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate
CID 118436486
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(1,2-thiazol-4-yl)indole-3-carboxylate
CID 118436609
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436763
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(1,3-thiazol-5-yl)indole-3-carboxamide
CID 126842486
1-Ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162655329
1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162668995
[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-[1-(2-fluoroethyl)pyrazol-4-yl]indole-3-carboxylate
CID 89927913
US10125145, Cpd. No. 18
CID 89927915
[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927947

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate (CID 118436251) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(-c3cncs3)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate?
The InChIKey is CIPADSAXKOGFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22-13-6-15(7-14(22)11-25-10-13)26-20(24)17-9-23(19-8-21-12-27-19)18-5-3-2-4-16(17)18/h2-5,8-9,12-15H,6-7,10-11H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,3-thiazol-5-yl)indole-3-carboxylate is sourced from PubChem (CID 118436251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).