1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one

C14H20N2OS — CID 3284463

IUPAC1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccn1)N1CCCCCC1
InChIInChI=1S/C14H20N2OS/c17-14(16-10-5-1-2-6-11-16)8-12-18-13-7-3-4-9-15-13/h3-4,7,9H,1-2,5-6,8,10-12H2
InChIKeyAUQXAXJQKQRYTJ-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.97
Rot. Bonds4

About 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one

1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one (PubChem CID 3284463) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
PubChem CID3284463
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccn1)N1CCCCCC1
InChIInChI=1S/C14H20N2OS/c17-14(16-10-5-1-2-6-11-16)8-12-18-13-7-3-4-9-15-13/h3-4,7,9H,1-2,5-6,8,10-12H2
InChIKeyAUQXAXJQKQRYTJ-UHFFFAOYSA-N
XLogP2.97
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758
(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
CID 97189055
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 136534066
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 114236147
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 42293000
2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
CID 126462175

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one (CID 3284463) is 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one is O=C(CCSc1ccccn1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one?
The InChIKey is AUQXAXJQKQRYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c17-14(16-10-5-1-2-6-11-16)8-12-18-13-7-3-4-9-15-13/h3-4,7,9H,1-2,5-6,8,10-12H2.
What are the key properties of 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one?
1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one has a molecular weight of 264.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 3284463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).