[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C14H18BrCl2N3OS2 — CID 119468268

IUPAC[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCCCN1C(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C14H16BrN3OS2.2ClH/c15-9-5-12(20-7-9)13-17-11(8-21-13)14(19)18-4-2-1-3-10(18)6-16;;/h5,7-8,10H,1-4,6,16H2;2*1H
InChIKeyOWYDEYVVQHZBPK-UHFFFAOYSA-N
MW459.26 g/mol
LogP4.43
Rot. Bonds3

About [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride

[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119468268) has the molecular formula C14H18BrCl2N3OS2 and a molecular weight of 459.26 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119468268
Molecular FormulaC14H18BrCl2N3OS2
Molecular Weight459.26 g/mol
Exact Mass456.95
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCCCN1C(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C14H16BrN3OS2.2ClH/c15-9-5-12(20-7-9)13-17-11(8-21-13)14(19)18-4-2-1-3-10(18)6-16;;/h5,7-8,10H,1-4,6,16H2;2*1H
InChIKeyOWYDEYVVQHZBPK-UHFFFAOYSA-N
XLogP4.43
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119468776
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone
CID 119633634
[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119467138
[2-(aminomethyl)piperidin-1-yl]-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119466413
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 124573522
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119632194
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone
CID 119631128
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570853
[2-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62957995
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540797
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 79029130

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119468268) is [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is Cl.Cl.NCC1CCCCN1C(=O)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is OWYDEYVVQHZBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS2.2ClH/c15-9-5-12(20-7-9)13-17-11(8-21-13)14(19)18-4-2-1-3-10(18)6-16;;/h5,7-8,10H,1-4,6,16H2;2*1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 459.26 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119468268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).