2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone

C13H19N3OS — CID 43300790

IUPAC2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
SMILESNc1cccnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C13H19N3OS/c14-11-6-5-7-15-13(11)18-10-12(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-10,14H2
InChIKeyPDFULPRXXBYFAB-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.16
Rot. Bonds3

About 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone

2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone (PubChem CID 43300790) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
PubChem CID43300790
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
SMILESNc1cccnc1SCC(=O)N1CCCCCC1
InChIInChI=1S/C13H19N3OS/c14-11-6-5-7-15-13(11)18-10-12(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-10,14H2
InChIKeyPDFULPRXXBYFAB-UHFFFAOYSA-N
XLogP2.16
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 114236252
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 114236147
2-[(3-amino-2-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113405876
4-[(3-amino-2-pyridinyl)sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 43300198
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913
2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 114236383
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 46393597
2-[(3-amino-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 43300867
2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 645257
2-[(3-amino-2-pyridinyl)sulfanyl]-N-butan-2-ylacetamide
CID 43300815
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone (CID 43300790) is 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone is Nc1cccnc1SCC(=O)N1CCCCCC1.
What is the InChIKey of 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone?
The InChIKey is PDFULPRXXBYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c14-11-6-5-7-15-13(11)18-10-12(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-10,14H2.
What are the key properties of 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone?
2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone has a molecular weight of 265.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 43300790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).