(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone

C14H18N2O4S — CID 122273397

IUPAC(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CC3CC2CS3(=O)=O)cn1
InChIInChI=1S/C14H18N2O4S/c1-9(2)20-13-4-3-10(6-15-13)14(17)16-7-12-5-11(16)8-21(12,18)19/h3-4,6,9,11-12H,5,7-8H2,1-2H3
InChIKeyQWHRNFAYKBUVDS-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.88
Rot. Bonds3

About (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone (PubChem CID 122273397) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
PubChem CID122273397
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CC3CC2CS3(=O)=O)cn1
InChIInChI=1S/C14H18N2O4S/c1-9(2)20-13-4-3-10(6-15-13)14(17)16-7-12-5-11(16)8-21(12,18)19/h3-4,6,9,11-12H,5,7-8H2,1-2H3
InChIKeyQWHRNFAYKBUVDS-UHFFFAOYSA-N
XLogP0.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-methylsulfanylphenyl)methanone
CID 122245302
(3,4-dichlorophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122162113
(4-hydroxypiperidin-1-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 110890106
[3-(oxan-4-yl)-2-azaspiro[3.3]heptan-2-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 128896964
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 97018716
(4R)-N-ethyl-N-methyl-3-(6-propan-2-yloxypyridine-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 95302461
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 122279552
(2S)-6-(6-propan-2-yloxypyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129467007
(3-bromophenyl)-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122273176
N-(1-cyclopropylethyl)-N-methyl-6-propan-2-yloxypyridine-3-carboxamide
CID 75414813
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(2-methoxyphenyl)methanone
CID 122273154
(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 87055846

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone?
The IUPAC name of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone (CID 122273397) is (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone.
What is the SMILES notation for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone?
The canonical SMILES for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone is CC(C)Oc1ccc(C(=O)N2CC3CC2CS3(=O)=O)cn1.
What is the InChIKey of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone?
The InChIKey is QWHRNFAYKBUVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9(2)20-13-4-3-10(6-15-13)14(17)16-7-12-5-11(16)8-21(12,18)19/h3-4,6,9,11-12H,5,7-8H2,1-2H3.
What are the key properties of (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone?
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone has a molecular weight of 310.38 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone is sourced from PubChem (CID 122273397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).