[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine

C12H21N3S — CID 96591866

IUPAC[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine
SMILESCC[C@@H]1[C@@H](CN)CCCCN1c1nccs1
InChIInChI=1S/C12H21N3S/c1-2-11-10(9-13)5-3-4-7-15(11)12-14-6-8-16-12/h6,8,10-11H,2-5,7,9,13H2,1H3/t10-,11-/m1/s1
InChIKeyRDKRZEIQOYUYAA-GHMZBOCLSA-N
MW239.39 g/mol
LogP2.49
Rot. Bonds3

About [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine

[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine (PubChem CID 96591866) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine
PubChem CID96591866
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine
SMILESCC[C@@H]1[C@@H](CN)CCCCN1c1nccs1
InChIInChI=1S/C12H21N3S/c1-2-11-10(9-13)5-3-4-7-15(11)12-14-6-8-16-12/h6,8,10-11H,2-5,7,9,13H2,1H3/t10-,11-/m1/s1
InChIKeyRDKRZEIQOYUYAA-GHMZBOCLSA-N
XLogP2.49
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine
CID 18446041
[(2R,3R)-2-ethyl-1-(2-methylpyrazol-3-yl)azepan-3-yl]methanamine
CID 96594351
(2R,3S)-2-ethyl-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
CID 96603287
[(2R,3R)-2-ethyl-1-(1H-pyrazol-5-yl)azepan-3-yl]methanamine
CID 95933677
2-[2-(2-chloropropyl)piperidin-1-yl]-1,3-thiazole
CID 130534134
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619300
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
[(2R,3R)-2-ethyl-1-(2-methylpropyl)azepan-3-yl]methanamine
CID 96612828
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide
CID 90619625
[(2R,3R)-2-ethyl-1-methylpiperidin-3-yl]methanamine
CID 82416011
[2-(2-ethylazepan-1-yl)-1,3-thiazol-5-yl]methanamine
CID 104692480
[(2R,3R)-2-methyl-1-pyridin-2-ylazepan-3-yl]methanamine
CID 96608736

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine?
The IUPAC name of [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine (CID 96591866) is [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine.
What is the SMILES notation for [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine?
The canonical SMILES for [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine is CC[C@@H]1[C@@H](CN)CCCCN1c1nccs1.
What is the InChIKey of [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine?
The InChIKey is RDKRZEIQOYUYAA-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21N3S/c1-2-11-10(9-13)5-3-4-7-15(11)12-14-6-8-16-12/h6,8,10-11H,2-5,7,9,13H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine?
[(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine has a molecular weight of 239.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-ethyl-1-(1,3-thiazol-2-yl)azepan-3-yl]methanamine is sourced from PubChem (CID 96591866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).