2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

C21H22BrN3O2S — CID 11633989

IUPAC2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(-c4sccc4Br)nc13)C2
InChIInChI=1S/C21H22BrN3O2S/c1-25-13-4-2-5-14(25)11-12(10-13)23-20(26)15-6-3-7-17-18(15)24-21(27-17)19-16(22)8-9-28-19/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,23,26)
InChIKeyYMTARKGUWSBAEM-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.06
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 11633989) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID11633989
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cccc3oc(-c4sccc4Br)nc13)C2
InChIInChI=1S/C21H22BrN3O2S/c1-25-13-4-2-5-14(25)11-12(10-13)23-20(26)15-6-3-7-17-18(15)24-21(27-17)19-16(22)8-9-28-19/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,23,26)
InChIKeyYMTARKGUWSBAEM-UHFFFAOYSA-N
XLogP5.06
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 11633989) is 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is CN1C2CCCC1CC(NC(=O)c1cccc3oc(-c4sccc4Br)nc13)C2.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is YMTARKGUWSBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-25-13-4-2-5-14(25)11-12(10-13)23-20(26)15-6-3-7-17-18(15)24-21(27-17)19-16(22)8-9-28-19/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,23,26).
What are the key properties of 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?
2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 460.40 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 11633989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).