1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C16H21Cl2N3O2S — CID 171291404

IUPAC1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C16H19N3O2S.2ClH/c1-12-4-5-13(11-14(12)19(20)21)16(15-3-2-10-22-15)18-8-6-17-7-9-18;;/h2-5,10-11,16-17H,6-9H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyGPVMGWYAJRWFHF-SQKCAUCHSA-N
MW390.34 g/mol
LogP3.80
Rot. Bonds4

About 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171291404) has the molecular formula C16H21Cl2N3O2S and a molecular weight of 390.34 g/mol. Its IUPAC name is 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171291404
Molecular FormulaC16H21Cl2N3O2S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC Name1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C16H19N3O2S.2ClH/c1-12-4-5-13(11-14(12)19(20)21)16(15-3-2-10-22-15)18-8-6-17-7-9-18;;/h2-5,10-11,16-17H,6-9H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyGPVMGWYAJRWFHF-SQKCAUCHSA-N
XLogP3.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171290991
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
1-[(S)-(4-methoxy-3-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295210
1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
1-[(R)-(3-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 92754603
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
1-[(R)-(4-methylsulfonylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171272709
1-[(R)-(3,4-dibromophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171283652

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171291404) is 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is GPVMGWYAJRWFHF-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H19N3O2S.2ClH/c1-12-4-5-13(11-14(12)19(20)21)16(15-3-2-10-22-15)18-8-6-17-7-9-18;;/h2-5,10-11,16-17H,6-9H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 390.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).