(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C12H14N2O2S — CID 122270172

IUPAC(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCOc1ncccc1C(=O)N1CC2CC1CS2
InChIInChI=1S/C12H14N2O2S/c1-16-11-10(3-2-4-13-11)12(15)14-6-9-5-8(14)7-17-9/h2-4,8-9H,5-7H2,1H3
InChIKeyNDEWIJORWSJGJC-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.42
Rot. Bonds2

About (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122270172) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122270172
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCOc1ncccc1C(=O)N1CC2CC1CS2
InChIInChI=1S/C12H14N2O2S/c1-16-11-10(3-2-4-13-11)12(15)14-6-9-5-8(14)7-17-9/h2-4,8-9H,5-7H2,1H3
InChIKeyNDEWIJORWSJGJC-UHFFFAOYSA-N
XLogP1.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 55259968
(2-methoxy-3-pyridinyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
CID 122329222
4-methoxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43172298
[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2-methoxy-3-pyridinyl)methanone
CID 122331438
pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160424
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-methoxy-3-pyridinyl)methanone
CID 63763799
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272689
1-(2-methoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083487
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207
methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43423446
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102737995
[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-(2-methoxy-3-pyridinyl)methanone
CID 122329401

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122270172) is (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is COc1ncccc1C(=O)N1CC2CC1CS2.
What is the InChIKey of (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is NDEWIJORWSJGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-11-10(3-2-4-13-11)12(15)14-6-9-5-8(14)7-17-9/h2-4,8-9H,5-7H2,1H3.
What are the key properties of (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 250.32 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-pyridinyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122270172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).