(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione

C15H19N3O4S — CID 10735676

IUPAC(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O4S/c1-2-7-17-13(14(19)16-12(9-23)15(17)20)8-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,23H,2,7-9H2,1H3,(H,16,19)/t12-,13-/m0/s1
InChIKeyJHYKWSMPVGVBAN-STQMWFEESA-N
MW337.40 g/mol
LogP1.17
Rot. Bonds6

About (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione

(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10735676) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10735676
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O4S/c1-2-7-17-13(14(19)16-12(9-23)15(17)20)8-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,23H,2,7-9H2,1H3,(H,16,19)/t12-,13-/m0/s1
InChIKeyJHYKWSMPVGVBAN-STQMWFEESA-N
XLogP1.17
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4-dimethyl-2-[(4-nitrophenyl)methyl]-6-oxo-1,2-dihydropyrimidin-5-yl] acetate
CID 66875851
5-benzyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
CID 19752551
3-ethyl-2-(4-nitrophenyl)-5-propylimidazolidin-4-one
CID 83239066
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 138047633
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215
5-methyl-2-(3-nitrophenyl)-3-propylimidazolidin-4-one
CID 115282118
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
3-methyl-2-(4-nitrophenyl)-5-propylimidazolidin-4-one
CID 83260672
ethane;1-nitro-4-propylbenzene
CID 123575523
3-(cyclopropylmethyl)-5-ethyl-2-(4-nitrophenyl)imidazolidin-4-one
CID 83247775
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10735676) is (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione is CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is JHYKWSMPVGVBAN-STQMWFEESA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-7-17-13(14(19)16-12(9-23)15(17)20)8-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,23H,2,7-9H2,1H3,(H,16,19)/t12-,13-/m0/s1.
What are the key properties of (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione?
(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 337.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10735676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).