(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C15H19NO2S — CID 171943486

IUPAC(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCCC(C2)S3)nc1
InChIInChI=1S/C15H19NO2S/c1-18-11-5-6-14(16-9-11)15(17)10-7-12-3-2-4-13(8-10)19-12/h5-6,9-10,12-13H,2-4,7-8H2,1H3
InChIKeyMKVUUNDUNUBPSX-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.34
Rot. Bonds3

About (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171943486) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171943486
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCCC(C2)S3)nc1
InChIInChI=1S/C15H19NO2S/c1-18-11-5-6-14(16-9-11)15(17)10-7-12-3-2-4-13(8-10)19-12/h5-6,9-10,12-13H,2-4,7-8H2,1H3
InChIKeyMKVUUNDUNUBPSX-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
(4-methoxy-3-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943461
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947293
(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943186
(5-cyclopropyl-1,2-oxazol-4-yl)-(5-methoxy-2-pyridinyl)methanone
CID 18996909
quinoxalin-2-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171942180
(5-fluoro-2-pyridinyl)-(3-methylcyclohexyl)methanone
CID 79723805
1-[5-(3-methoxycyclohexyl)oxy-2-pyridinyl]ethanone
CID 83120164

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171943486) is (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1ccc(C(=O)C2CC3CCCC(C2)S3)nc1.
What is the InChIKey of (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is MKVUUNDUNUBPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-18-11-5-6-14(16-9-11)15(17)10-7-12-3-2-4-13(8-10)19-12/h5-6,9-10,12-13H,2-4,7-8H2,1H3.
What are the key properties of (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 277.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171943486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).