[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone

C14H23N3OS — CID 104689698

IUPAC[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1csc(C(C)N)n1
InChIInChI=1S/C14H23N3OS/c1-3-11-7-5-4-6-8-17(11)14(18)12-9-19-13(16-12)10(2)15/h9-11H,3-8,15H2,1-2H3
InChIKeyRLMYNJRSUPCROU-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.96
Rot. Bonds3

About [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone

[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone (PubChem CID 104689698) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone
PubChem CID104689698
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1csc(C(C)N)n1
InChIInChI=1S/C14H23N3OS/c1-3-11-7-5-4-6-8-17(11)14(18)12-9-19-13(16-12)10(2)15/h9-11H,3-8,15H2,1-2H3
InChIKeyRLMYNJRSUPCROU-UHFFFAOYSA-N
XLogP2.96
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120624999
1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390837
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495456
[2-(1-aminobutyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 3713443
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride
CID 120634912
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3773363
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 66389004
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-propylazepan-1-yl)methanone
CID 66390338
6-(2-ethylazepane-1-carbonyl)-2-methylpyridine-3-carboxylic acid
CID 104691187
1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 79553449
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66389634

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone?
The IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone (CID 104689698) is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1csc(C(C)N)n1.
What is the InChIKey of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone?
The InChIKey is RLMYNJRSUPCROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-11-7-5-4-6-8-17(11)14(18)12-9-19-13(16-12)10(2)15/h9-11H,3-8,15H2,1-2H3.
What are the key properties of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone?
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone has a molecular weight of 281.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 104689698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).