1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C13H17Cl2N3O2S2 — CID 171284413

IUPAC1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@H](c2cccs2)N2CCNCC2)cs1
InChIInChI=1S/C13H15N3O2S2.2ClH/c17-16(18)12-8-10(9-20-12)13(11-2-1-7-19-11)15-5-3-14-4-6-15;;/h1-2,7-9,13-14H,3-6H2;2*1H/t13-;;/m1../s1
InChIKeyPGSKSUNRSYFLKT-FFXKMJQXSA-N
MW382.34 g/mol
LogP3.56
Rot. Bonds4

About 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171284413) has the molecular formula C13H17Cl2N3O2S2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171284413
Molecular FormulaC13H17Cl2N3O2S2
Molecular Weight382.34 g/mol
Exact Mass381.01
IUPAC Name1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@H](c2cccs2)N2CCNCC2)cs1
InChIInChI=1S/C13H15N3O2S2.2ClH/c17-16(18)12-8-10(9-20-12)13(11-2-1-7-19-11)15-5-3-14-4-6-15;;/h1-2,7-9,13-14H,3-6H2;2*1H/t13-;;/m1../s1
InChIKeyPGSKSUNRSYFLKT-FFXKMJQXSA-N
XLogP3.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291404
1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171290991
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
1-[(R)-(4-methylsulfonylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171272709
1-[(R)-thiophen-2-yl(thiophen-3-yl)methyl]piperazine;dihydrochloride
CID 171280742
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
CID 171297043
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281575

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171284413) is 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc([C@H](c2cccs2)N2CCNCC2)cs1.
What is the InChIKey of 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is PGSKSUNRSYFLKT-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H15N3O2S2.2ClH/c17-16(18)12-8-10(9-20-12)13(11-2-1-7-19-11)15-5-3-14-4-6-15;;/h1-2,7-9,13-14H,3-6H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 382.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).