1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione

C18H19N3O4S — CID 68537039

IUPAC1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
SMILESCN1C(=O)C(Cc2ccccc2[N+](=O)[O-])N(C)C(=O)C1Cc1cccs1
InChIInChI=1S/C18H19N3O4S/c1-19-15(10-12-6-3-4-8-14(12)21(24)25)17(22)20(2)16(18(19)23)11-13-7-5-9-26-13/h3-9,15-16H,10-11H2,1-2H3
InChIKeyBLAXURFKZFMELY-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.11
Rot. Bonds5

About 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione

1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione (PubChem CID 68537039) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
PubChem CID68537039
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
SMILESCN1C(=O)C(Cc2ccccc2[N+](=O)[O-])N(C)C(=O)C1Cc1cccs1
InChIInChI=1S/C18H19N3O4S/c1-19-15(10-12-6-3-4-8-14(12)21(24)25)17(22)20(2)16(18(19)23)11-13-7-5-9-26-13/h3-9,15-16H,10-11H2,1-2H3
InChIKeyBLAXURFKZFMELY-UHFFFAOYSA-N
XLogP2.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
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-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione
CID 68537794
3-[2-(2-nitrophenyl)ethyl]-1,3-thiazol-2-one
CID 116622699
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 153365975
(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 68519887
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
methanol;(2-nitrophenyl)methanol
CID 70046885
2-methyl-2-(2-nitrophenyl)-3-thiophen-2-ylpropanoyl chloride
CID 117048935
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7599119

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione (CID 68537039) is 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione is CN1C(=O)C(Cc2ccccc2[N+](=O)[O-])N(C)C(=O)C1Cc1cccs1.
What is the InChIKey of 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is BLAXURFKZFMELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-19-15(10-12-6-3-4-8-14(12)21(24)25)17(22)20(2)16(18(19)23)11-13-7-5-9-26-13/h3-9,15-16H,10-11H2,1-2H3.
What are the key properties of 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione?
1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 373.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 68537039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).