[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride

C16H28ClN3OS — CID 120634912

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride
SMILESCC(C)CC1CCCCCN1C(=O)c1csc(CCN)n1.Cl
InChIInChI=1S/C16H27N3OS.ClH/c1-12(2)10-13-6-4-3-5-9-19(13)16(20)14-11-21-15(18-14)7-8-17;/h11-13H,3-10,17H2,1-2H3;1H
InChIKeyQFTSLFFTMXIPJH-UHFFFAOYSA-N
MW345.94 g/mol
LogP3.50
Rot. Bonds5

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride (PubChem CID 120634912) has the molecular formula C16H28ClN3OS and a molecular weight of 345.94 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride
PubChem CID120634912
Molecular FormulaC16H28ClN3OS
Molecular Weight345.94 g/mol
Exact Mass345.16
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride
SMILESCC(C)CC1CCCCCN1C(=O)c1csc(CCN)n1.Cl
InChIInChI=1S/C16H27N3OS.ClH/c1-12(2)10-13-6-4-3-5-9-19(13)16(20)14-11-21-15(18-14)7-8-17;/h11-13H,3-10,17H2,1-2H3;1H
InChIKeyQFTSLFFTMXIPJH-UHFFFAOYSA-N
XLogP3.50
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 53.50
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
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 120645469
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 66389353
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
CID 124515136
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 120632846
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone
CID 104689698
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66378378
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390645
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119865871
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119860070
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2,6-dimethylazepan-1-yl)methanone;hydrochloride
CID 120634134

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride (CID 120634912) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride is CC(C)CC1CCCCCN1C(=O)c1csc(CCN)n1.Cl.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride?
The InChIKey is QFTSLFFTMXIPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.ClH/c1-12(2)10-13-6-4-3-5-9-19(13)16(20)14-11-21-15(18-14)7-8-17;/h11-13H,3-10,17H2,1-2H3;1H.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride has a molecular weight of 345.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120634912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).