(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride

C18H24Cl2N4O3S — CID 119856097

IUPAC(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1.Cl.Cl
InChIInChI=1S/C18H22N4O3S.2ClH/c1-13(19)18(23)21-10-8-20(9-11-21)12-14-6-7-17(26-14)15-4-2-3-5-16(15)22(24)25;;/h2-7,13H,8-12,19H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyLAGGFRGACMDNHP-FFXKMJQXSA-N
MW447.39 g/mol
LogP3.16
Rot. Bonds5

About (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride

(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119856097) has the molecular formula C18H24Cl2N4O3S and a molecular weight of 447.39 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID119856097
Molecular FormulaC18H24Cl2N4O3S
Molecular Weight447.39 g/mol
Exact Mass446.09
IUPAC Name(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1.Cl.Cl
InChIInChI=1S/C18H22N4O3S.2ClH/c1-13(19)18(23)21-10-8-20(9-11-21)12-14-6-7-17(26-14)15-4-2-3-5-16(15)22(24)25;;/h2-7,13H,8-12,19H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyLAGGFRGACMDNHP-FFXKMJQXSA-N
XLogP3.16
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.16
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

3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
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CID 110022549
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907511
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
1-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703611
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 119856097) is (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride is C[C@@H](N)C(=O)N1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is LAGGFRGACMDNHP-FFXKMJQXSA-N. The full InChI is InChI=1S/C18H22N4O3S.2ClH/c1-13(19)18(23)21-10-8-20(9-11-21)12-14-6-7-17(26-14)15-4-2-3-5-16(15)22(24)25;;/h2-7,13H,8-12,19H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride?
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 447.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119856097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).