1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine

C12H19N3O2S — CID 114083488

IUPAC1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
SMILESCC(N)c1ccc(N2CCCS(=O)(=O)CC2)cn1
InChIInChI=1S/C12H19N3O2S/c1-10(13)12-4-3-11(9-14-12)15-5-2-7-18(16,17)8-6-15/h3-4,9-10H,2,5-8,13H2,1H3
InChIKeyDHXXGGBFAUAWMM-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.73
Rot. Bonds2

About 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine

1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine (PubChem CID 114083488) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
PubChem CID114083488
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
SMILESCC(N)c1ccc(N2CCCS(=O)(=O)CC2)cn1
InChIInChI=1S/C12H19N3O2S/c1-10(13)12-4-3-11(9-14-12)15-5-2-7-18(16,17)8-6-15/h3-4,9-10H,2,5-8,13H2,1H3
InChIKeyDHXXGGBFAUAWMM-UHFFFAOYSA-N
XLogP0.73
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[5-(azepan-1-yl)-2-pyridinyl]ethanamine
CID 83123042
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]propan-1-amine
CID 103937012
(1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 83122995
1-[4-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 83122852
1-[4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 83122934
(1S)-1-[5-(4-methylazepan-1-yl)-2-pyridinyl]ethanamine
CID 83127542
1-[4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83122375
(1R)-1-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]ethanamine
CID 83122006
1-(6-propan-2-yl-3-pyridinyl)azepane
CID 156651925
1-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]ethanamine
CID 103496947
1-[6-(1-aminoethyl)-3-pyridinyl]piperidin-4-ol
CID 83122211
1-[6-[(1S)-1-aminoethyl]-3-pyridinyl]piperidin-3-ol
CID 83122329

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
The IUPAC name of 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine (CID 114083488) is 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine.
What is the SMILES notation for 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
The canonical SMILES for 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine is CC(N)c1ccc(N2CCCS(=O)(=O)CC2)cn1.
What is the InChIKey of 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
The InChIKey is DHXXGGBFAUAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10(13)12-4-3-11(9-14-12)15-5-2-7-18(16,17)8-6-15/h3-4,9-10H,2,5-8,13H2,1H3.
What are the key properties of 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 114083488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).