[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride

C16H30Cl2N4O2S — CID 120647544

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)CCOC1CCN(C(=O)c2csc(CCN)n2)C1.Cl.Cl
InChIInChI=1S/C16H28N4O2S.2ClH/c1-3-19(4-2)9-10-22-13-6-8-20(11-13)16(21)14-12-23-15(18-14)5-7-17;;/h12-13H,3-11,17H2,1-2H3;2*1H
InChIKeyZBTJQTQYUSZIDJ-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.06
Rot. Bonds9

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 120647544) has the molecular formula C16H30Cl2N4O2S and a molecular weight of 413.42 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID120647544
Molecular FormulaC16H30Cl2N4O2S
Molecular Weight413.42 g/mol
Exact Mass412.15
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC)CCOC1CCN(C(=O)c2csc(CCN)n2)C1.Cl.Cl
InChIInChI=1S/C16H28N4O2S.2ClH/c1-3-19(4-2)9-10-22-13-6-8-20(11-13)16(21)14-12-23-15(18-14)5-7-17;;/h12-13H,3-11,17H2,1-2H3;2*1H
InChIKeyZBTJQTQYUSZIDJ-UHFFFAOYSA-N
XLogP2.06
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid
CID 66388408
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390979
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 66389368
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
CID 66390543
2-[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide;dihydrochloride
CID 120640636
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethoxypiperidin-1-yl)methanone
CID 66375737
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 120632496
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
[3-(2-methylpropoxy)pyrrolidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 136514652

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride (CID 120647544) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride is CCN(CC)CCOC1CCN(C(=O)c2csc(CCN)n2)C1.Cl.Cl.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is ZBTJQTQYUSZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.2ClH/c1-3-19(4-2)9-10-22-13-6-8-20(11-13)16(21)14-12-23-15(18-14)5-7-17;;/h12-13H,3-11,17H2,1-2H3;2*1H.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 413.42 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120647544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).