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

C12H19N3S — CID 83122995

IUPAC(1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCCSCC2)cn1
InChIInChI=1S/C12H19N3S/c1-10(13)12-4-3-11(9-14-12)15-5-2-7-16-8-6-15/h3-4,9-10H,2,5-8,13H2,1H3/t10-/m0/s1
InChIKeyZHRHYABZDSSYDU-JTQLQIEISA-N
MW237.37 g/mol
LogP2.04
Rot. Bonds2

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

(1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine (PubChem CID 83122995) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
PubChem CID83122995
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name(1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCCSCC2)cn1
InChIInChI=1S/C12H19N3S/c1-10(13)12-4-3-11(9-14-12)15-5-2-7-16-8-6-15/h3-4,9-10H,2,5-8,13H2,1H3/t10-/m0/s1
InChIKeyZHRHYABZDSSYDU-JTQLQIEISA-N
XLogP2.04
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine (CID 83122995) is (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine is C[C@H](N)c1ccc(N2CCCSCC2)cn1.
What is the InChIKey of (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
The InChIKey is ZHRHYABZDSSYDU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3S/c1-10(13)12-4-3-11(9-14-12)15-5-2-7-16-8-6-15/h3-4,9-10H,2,5-8,13H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine?
(1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 83122995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).