N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide

C20H23BrFN5OS — CID 174649182

IUPACN-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide
SMILESCNC1(NC)C[C@@](NC)(c2ccc(F)c(Br)c2)N=C(NC(=O)c2ccccc2)S1
InChIInChI=1S/C20H23BrFN5OS/c1-23-19(14-9-10-16(22)15(21)11-14)12-20(24-2,25-3)29-18(27-19)26-17(28)13-7-5-4-6-8-13/h4-11,23-25H,12H2,1-3H3,(H,26,27,28)/t19-/m0/s1
InChIKeyYCLPRJQVOXWEDM-IBGZPJMESA-N
MW480.41 g/mol
LogP2.98
Rot. Bonds5

About N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide

N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide (PubChem CID 174649182) has the molecular formula C20H23BrFN5OS and a molecular weight of 480.41 g/mol. Its IUPAC name is N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide
PubChem CID174649182
Molecular FormulaC20H23BrFN5OS
Molecular Weight480.41 g/mol
Exact Mass479.08
IUPAC NameN-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide
SMILESCNC1(NC)C[C@@](NC)(c2ccc(F)c(Br)c2)N=C(NC(=O)c2ccccc2)S1
InChIInChI=1S/C20H23BrFN5OS/c1-23-19(14-9-10-16(22)15(21)11-14)12-20(24-2,25-3)29-18(27-19)26-17(28)13-7-5-4-6-8-13/h4-11,23-25H,12H2,1-3H3,(H,26,27,28)/t19-/m0/s1
InChIKeyYCLPRJQVOXWEDM-IBGZPJMESA-N
XLogP2.98
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide 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-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide?
The IUPAC name of N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide (CID 174649182) is N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide is CNC1(NC)C[C@@](NC)(c2ccc(F)c(Br)c2)N=C(NC(=O)c2ccccc2)S1.
What is the InChIKey of N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide?
The InChIKey is YCLPRJQVOXWEDM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23BrFN5OS/c1-23-19(14-9-10-16(22)15(21)11-14)12-20(24-2,25-3)29-18(27-19)26-17(28)13-7-5-4-6-8-13/h4-11,23-25H,12H2,1-3H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide?
N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide has a molecular weight of 480.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide is sourced from PubChem (CID 174649182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).