N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide

C18H18N2O2S3 — CID 51064847

IUPACN-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide
SMILESO=C(NCC1SSC(CNC(=O)c2ccccc2)S1)c1ccccc1
InChIInChI=1S/C18H18N2O2S3/c21-17(13-7-3-1-4-8-13)19-11-15-23-16(25-24-15)12-20-18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,21)(H,20,22)
InChIKeyMBYBEJZIXXFIIV-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.63
Rot. Bonds6

About N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide

N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide (PubChem CID 51064847) has the molecular formula C18H18N2O2S3 and a molecular weight of 390.56 g/mol. Its IUPAC name is N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide
PubChem CID51064847
Molecular FormulaC18H18N2O2S3
Molecular Weight390.56 g/mol
Exact Mass390.05
IUPAC NameN-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide
SMILESO=C(NCC1SSC(CNC(=O)c2ccccc2)S1)c1ccccc1
InChIInChI=1S/C18H18N2O2S3/c21-17(13-7-3-1-4-8-13)19-11-15-23-16(25-24-15)12-20-18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,21)(H,20,22)
InChIKeyMBYBEJZIXXFIIV-UHFFFAOYSA-N
XLogP3.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide 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-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
N-ethylbenzamide
CID 160772566
N-[[(3R,4S)-3,4-diaminocyclohexyl]methyl]benzamide
CID 58874409
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-ethylbenzamide;hydrochloride
CID 57444995
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
(1R,4R)-4-(benzamidomethyl)cyclopent-2-ene-1-carboxylic acid
CID 22884858
N-(nitrosomethyl)benzamide
CID 91609331
2-[bis(benzamidomethyl)amino]acetic acid
CID 12052296
N-[(3-bromopiperidin-4-yl)methyl]benzamide
CID 141477897
N-[[(2R,3R)-2-ethyloxolan-3-yl]methyl]benzamide
CID 134565640

Frequently Asked Questions

What is the IUPAC name of N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide (CID 51064847) is N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide is O=C(NCC1SSC(CNC(=O)c2ccccc2)S1)c1ccccc1.
What is the InChIKey of N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide?
The InChIKey is MBYBEJZIXXFIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S3/c21-17(13-7-3-1-4-8-13)19-11-15-23-16(25-24-15)12-20-18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,21)(H,20,22).
What are the key properties of N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide?
N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide has a molecular weight of 390.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(benzamidomethyl)-1,2,4-trithiolan-3-yl]methyl]benzamide is sourced from PubChem (CID 51064847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).