4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione

C13H13BrN2O3S — CID 66062330

IUPAC4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3S/c1-8-13(19)15-11(17)6-16(8)12(18)7-20-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17,19)
InChIKeyRDOLCLBABGFBEE-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.41
Rot. Bonds3

About 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione

4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione (PubChem CID 66062330) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
PubChem CID66062330
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3S/c1-8-13(19)15-11(17)6-16(8)12(18)7-20-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17,19)
InChIKeyRDOLCLBABGFBEE-UHFFFAOYSA-N
XLogP1.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-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

4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione
CID 66063090
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-3-methylpiperazine-2,6-dione
CID 66061926
4-[1-(4-bromophenyl)cyclopropanecarbonyl]-3-methylpiperazine-2,6-dione
CID 66063502
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
CID 66063693
4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione
CID 66061582
2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile
CID 66060818
4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66063304
4-(5-bromopyridine-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061183
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775770

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione (CID 66062330) is 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione?
The InChIKey is RDOLCLBABGFBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-8-13(19)15-11(17)6-16(8)12(18)7-20-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,17,19).
What are the key properties of 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione?
4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione has a molecular weight of 357.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66062330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).