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

C18H24ClN3O2S — CID 66873538

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCSc1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.Cl
InChIInChI=1S/C18H23N3O2S.ClH/c1-21-12-5-3-6-13(21)10-11(9-12)19-17(22)14-7-4-8-15-16(14)20-18(23-15)24-2;/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3,(H,19,22);1H
InChIKeyCXZLEZPJUIZRII-UHFFFAOYSA-N
MW381.93 g/mol
LogP3.72
Rot. Bonds3

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

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride (PubChem CID 66873538) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
PubChem CID66873538
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride
SMILESCSc1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.Cl
InChIInChI=1S/C18H23N3O2S.ClH/c1-21-12-5-3-6-13(21)10-11(9-12)19-17(22)14-7-4-8-15-16(14)20-18(23-15)24-2;/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3,(H,19,22);1H
InChIKeyCXZLEZPJUIZRII-UHFFFAOYSA-N
XLogP3.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride (CID 66873538) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride is CSc1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.Cl.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride?
The InChIKey is CXZLEZPJUIZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.ClH/c1-21-12-5-3-6-13(21)10-11(9-12)19-17(22)14-7-4-8-15-16(14)20-18(23-15)24-2;/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3,(H,19,22);1H.
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride has a molecular weight of 381.93 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-methylsulfanyl-1,3-benzoxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 66873538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).