N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C20H25N3O3S — CID 53029107

IUPACN-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1cccc(CN2CCCN(CC(=O)NCc3ccccc3)S2(=O)=O)c1
InChIInChI=1S/C20H25N3O3S/c1-17-7-5-10-19(13-17)15-22-11-6-12-23(27(22,25)26)16-20(24)21-14-18-8-3-2-4-9-18/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,21,24)
InChIKeySENARSXJPOTBJX-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.06
Rot. Bonds6

About N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 53029107) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID53029107
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCc1cccc(CN2CCCN(CC(=O)NCc3ccccc3)S2(=O)=O)c1
InChIInChI=1S/C20H25N3O3S/c1-17-7-5-10-19(13-17)15-22-11-6-12-23(27(22,25)26)16-20(24)21-14-18-8-3-2-4-9-18/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,21,24)
InChIKeySENARSXJPOTBJX-UHFFFAOYSA-N
XLogP2.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 53029107) is N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is Cc1cccc(CN2CCCN(CC(=O)NCc3ccccc3)S2(=O)=O)c1.
What is the InChIKey of N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is SENARSXJPOTBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-17-7-5-10-19(13-17)15-22-11-6-12-23(27(22,25)26)16-20(24)21-14-18-8-3-2-4-9-18/h2-5,7-10,13H,6,11-12,14-16H2,1H3,(H,21,24).
What are the key properties of N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 387.51 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 53029107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).