[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone

C15H21N3OS — CID 50956864

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2c(s1)CCCC2)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C15H21N3OS/c19-15(14-17-12-3-1-2-4-13(12)20-14)18-10-5-6-11(18)9-16-8-7-10/h10-11,16H,1-9H2/t10-,11+/m1/s1
InChIKeyMBAVMNFOBLRSOS-MNOVXSKESA-N
MW291.42 g/mol
LogP1.99
Rot. Bonds1

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone (PubChem CID 50956864) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
PubChem CID50956864
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2c(s1)CCCC2)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C15H21N3OS/c19-15(14-17-12-3-1-2-4-13(12)20-14)18-10-5-6-11(18)9-16-8-7-10/h10-11,16H,1-9H2/t10-,11+/m1/s1
InChIKeyMBAVMNFOBLRSOS-MNOVXSKESA-N
XLogP1.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone (CID 50956864) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone is O=C(c1nc2c(s1)CCCC2)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
The InChIKey is MBAVMNFOBLRSOS-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N3OS/c19-15(14-17-12-3-1-2-4-13(12)20-14)18-10-5-6-11(18)9-16-8-7-10/h10-11,16H,1-9H2/t10-,11+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 50956864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).