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

C20H20BrFN2OS — CID 67025494

IUPACN-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide
SMILESCC1(C)C[C@@](C)(c2ccc(F)c(Br)c2)SC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H20BrFN2OS/c1-19(2)12-20(3,14-9-10-16(22)15(21)11-14)26-18(24-19)23-17(25)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,23,24,25)/t20-/m0/s1
InChIKeyPEPMGWVNPXDLTO-FQEVSTJZSA-N
MW435.36 g/mol
LogP5.50
Rot. Bonds2

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

N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide (PubChem CID 67025494) has the molecular formula C20H20BrFN2OS and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide
PubChem CID67025494
Molecular FormulaC20H20BrFN2OS
Molecular Weight435.36 g/mol
Exact Mass434.05
IUPAC NameN-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide
SMILESCC1(C)C[C@@](C)(c2ccc(F)c(Br)c2)SC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H20BrFN2OS/c1-19(2)12-20(3,14-9-10-16(22)15(21)11-14)26-18(24-19)23-17(25)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,23,24,25)/t20-/m0/s1
InChIKeyPEPMGWVNPXDLTO-FQEVSTJZSA-N
XLogP5.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide
CID 174649182
tert-butyl N-[(4S,6S)-6-(3-bromo-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025358
N-(4,4-dimethyl-5-methylidene-1,3-thiazol-2-yl)benzamide
CID 12623303
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
N-[(4aR,6R,8aS)-8a-(5-bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640
N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide
CID 58376971
N-(3-bromo-4-fluorophenyl)-1-phenylcyclopropane-1-carboxamide
CID 115661448
N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
(3-bromo-4-fluorophenyl)-(1-phenylcyclopropyl)methanone
CID 79735854
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 6298230
3-bromo-4-fluoro-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 103710619

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide?
The IUPAC name of N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide (CID 67025494) is N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide?
The canonical SMILES for N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide is CC1(C)C[C@@](C)(c2ccc(F)c(Br)c2)SC(NC(=O)c2ccccc2)=N1.
What is the InChIKey of N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide?
The InChIKey is PEPMGWVNPXDLTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20BrFN2OS/c1-19(2)12-20(3,14-9-10-16(22)15(21)11-14)26-18(24-19)23-17(25)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide?
N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide has a molecular weight of 435.36 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide is sourced from PubChem (CID 67025494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).