[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C16H18N2O3S — CID 95931355

IUPAC[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N1C[C@H]2CCC[C@@H](C1)C2O
InChIInChI=1S/C16H18N2O3S/c19-14-10-2-1-3-11(14)8-18(7-10)15(20)9-4-5-12-13(6-9)21-16(22)17-12/h4-6,10-11,14,19H,1-3,7-8H2,(H,17,22)/t10-,11+,14?
InChIKeyCALNUKCUZXGZLK-BVUQATHDSA-N
MW318.40 g/mol
LogP2.72
Rot. Bonds1

About [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 95931355) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID95931355
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N1C[C@H]2CCC[C@@H](C1)C2O
InChIInChI=1S/C16H18N2O3S/c19-14-10-2-1-3-11(14)8-18(7-10)15(20)9-4-5-12-13(6-9)21-16(22)17-12/h4-6,10-11,14,19H,1-3,7-8H2,(H,17,22)/t10-,11+,14?
InChIKeyCALNUKCUZXGZLK-BVUQATHDSA-N
XLogP2.72
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 100617247
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CID 99813188
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CID 102558752
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2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
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tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 95931355) is [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is O=C(c1ccc2[nH]c(=S)oc2c1)N1C[C@H]2CCC[C@@H](C1)C2O.
What is the InChIKey of [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is CALNUKCUZXGZLK-BVUQATHDSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-14-10-2-1-3-11(14)8-18(7-10)15(20)9-4-5-12-13(6-9)21-16(22)17-12/h4-6,10-11,14,19H,1-3,7-8H2,(H,17,22)/t10-,11+,14?.
What are the key properties of [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 318.40 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 95931355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).