1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C14H18BrCl2N3S — CID 171289046

IUPAC1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESBrc1cccc([C@@H](c2cccs2)N2CCNCC2)n1.Cl.Cl
InChIInChI=1S/C14H16BrN3S.2ClH/c15-13-5-1-3-11(17-13)14(12-4-2-10-19-12)18-8-6-16-7-9-18;;/h1-5,10,14,16H,6-9H2;2*1H/t14-;;/m0../s1
InChIKeyQYSUBTFRWHACRK-UTLKBRERSA-N
MW411.20 g/mol
LogP3.74
Rot. Bonds3

About 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171289046) has the molecular formula C14H18BrCl2N3S and a molecular weight of 411.20 g/mol. Its IUPAC name is 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171289046
Molecular FormulaC14H18BrCl2N3S
Molecular Weight411.20 g/mol
Exact Mass408.98
IUPAC Name1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESBrc1cccc([C@@H](c2cccs2)N2CCNCC2)n1.Cl.Cl
InChIInChI=1S/C14H16BrN3S.2ClH/c15-13-5-1-3-11(17-13)14(12-4-2-10-19-12)18-8-6-16-7-9-18;;/h1-5,10,14,16H,6-9H2;2*1H/t14-;;/m0../s1
InChIKeyQYSUBTFRWHACRK-UTLKBRERSA-N
XLogP3.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-pyridin-2-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171287163
1-[(S)-(3-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281047
1-[(1S)-1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171289031
1-[(1R)-1-(6-bromo-2-pyridinyl)propyl]piperazine;dihydrochloride
CID 171289028
1-[(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171276674
1-[(S)-(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 171276105
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652
1-[(S)-(2,5-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171296235
1-[(S)-(6-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171276415
1-[(S)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291239
1-[(1R)-1-(6-bromo-2-pyridinyl)butyl]piperazine;dihydrochloride
CID 171289052
1-[(S)-(6-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171276424

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171289046) is 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Brc1cccc([C@@H](c2cccs2)N2CCNCC2)n1.Cl.Cl.
What is the InChIKey of 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is QYSUBTFRWHACRK-UTLKBRERSA-N. The full InChI is InChI=1S/C14H16BrN3S.2ClH/c15-13-5-1-3-11(17-13)14(12-4-2-10-19-12)18-8-6-16-7-9-18;;/h1-5,10,14,16H,6-9H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 411.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).