6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one

C16H21N3OS — CID 120842096

IUPAC6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN3CCC4CCC(C3)N4)ccc21
InChIInChI=1S/C16H21N3OS/c1-18-14-5-2-11(8-15(14)21-16(18)20)9-19-7-6-12-3-4-13(10-19)17-12/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3
InChIKeyCWVPVMCZUYYDLS-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.93
Rot. Bonds2

About 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one

6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one (PubChem CID 120842096) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
PubChem CID120842096
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN3CCC4CCC(C3)N4)ccc21
InChIInChI=1S/C16H21N3OS/c1-18-14-5-2-11(8-15(14)21-16(18)20)9-19-7-6-12-3-4-13(10-19)17-12/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3
InChIKeyCWVPVMCZUYYDLS-UHFFFAOYSA-N
XLogP1.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one (CID 120842096) is 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CN3CCC4CCC(C3)N4)ccc21.
What is the InChIKey of 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is CWVPVMCZUYYDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-18-14-5-2-11(8-15(14)21-16(18)20)9-19-7-6-12-3-4-13(10-19)17-12/h2,5,8,12-13,17H,3-4,6-7,9-10H2,1H3.
What are the key properties of 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one?
6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 303.43 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 120842096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).