2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide

C20H21F2N3O3S — CID 123962444

IUPAC2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide
SMILESCC/C(=N\C)C(SN)C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C20H21F2N3O3S/c1-4-15(24-3)18(29-23)19(26)25-13-7-5-12(6-8-13)14-10-17-16(9-11(14)2)27-20(21,22)28-17/h5-10,18H,4,23H2,1-3H3,(H,25,26)/b24-15+
InChIKeyGYDWRMKNYHSJBB-BUVRLJJBSA-N
MW421.47 g/mol
LogP4.38
Rot. Bonds6

About 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide

2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide (PubChem CID 123962444) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide.

Molecular Properties

Compound Name2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide
PubChem CID123962444
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC Name2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide
SMILESCC/C(=N\C)C(SN)C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C20H21F2N3O3S/c1-4-15(24-3)18(29-23)19(26)25-13-7-5-12(6-8-13)14-10-17-16(9-11(14)2)27-20(21,22)28-17/h5-10,18H,4,23H2,1-3H3,(H,25,26)/b24-15+
InChIKeyGYDWRMKNYHSJBB-BUVRLJJBSA-N
XLogP4.38
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide 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 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide?
The IUPAC name of 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide (CID 123962444) is 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide.
What is the SMILES notation for 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide?
The canonical SMILES for 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide is CC/C(=N\C)C(SN)C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1.
What is the InChIKey of 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide?
The InChIKey is GYDWRMKNYHSJBB-BUVRLJJBSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c1-4-15(24-3)18(29-23)19(26)25-13-7-5-12(6-8-13)14-10-17-16(9-11(14)2)27-20(21,22)28-17/h5-10,18H,4,23H2,1-3H3,(H,25,26)/b24-15+.
What are the key properties of 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide?
2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide has a molecular weight of 421.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminosulfanyl-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3-methyliminopentanamide is sourced from PubChem (CID 123962444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).