2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide

C20H21N3O3S — CID 71963608

IUPAC2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide
SMILESCC1NC(=O)c2ccccc2N(CC(=O)NCCSc2ccccc2)C1=O
InChIInChI=1S/C20H21N3O3S/c1-14-20(26)23(17-10-6-5-9-16(17)19(25)22-14)13-18(24)21-11-12-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyABABOXQPXPOQTO-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.06
Rot. Bonds6

About 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide

2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 71963608) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide
PubChem CID71963608
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide
SMILESCC1NC(=O)c2ccccc2N(CC(=O)NCCSc2ccccc2)C1=O
InChIInChI=1S/C20H21N3O3S/c1-14-20(26)23(17-10-6-5-9-16(17)19(25)22-14)13-18(24)21-11-12-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyABABOXQPXPOQTO-UHFFFAOYSA-N
XLogP2.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide 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

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692079
N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71692350
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 18132156
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 26444764
1-(4-methoxybutyl)-3-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 104650468
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7604294
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8950980
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide (CID 71963608) is 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide is CC1NC(=O)c2ccccc2N(CC(=O)NCCSc2ccccc2)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is ABABOXQPXPOQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-20(26)23(17-10-6-5-9-16(17)19(25)22-14)13-18(24)21-11-12-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide?
2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 71963608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).