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

C19H26BrFN2O3S — CID 67025358

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@H](C(C)(C)O)C[C@@](C)(c2ccc(F)c(Br)c2)S1
InChIInChI=1S/C19H26BrFN2O3S/c1-17(2,3)26-16(24)23-15-22-14(18(4,5)25)10-19(6,27-15)11-7-8-13(21)12(20)9-11/h7-9,14,25H,10H2,1-6H3,(H,22,23,24)/t14-,19-/m0/s1
InChIKeyADGJGRGHVWAFAD-LIRRHRJNSA-N
MW461.40 g/mol
LogP4.96
Rot. Bonds2

About 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

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 (PubChem CID 67025358) has the molecular formula C19H26BrFN2O3S and a molecular weight of 461.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67025358
Molecular FormulaC19H26BrFN2O3S
Molecular Weight461.40 g/mol
Exact Mass460.08
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@H](C(C)(C)O)C[C@@](C)(c2ccc(F)c(Br)c2)S1
InChIInChI=1S/C19H26BrFN2O3S/c1-17(2,3)26-16(24)23-15-22-14(18(4,5)25)10-19(6,27-15)11-7-8-13(21)12(20)9-11/h7-9,14,25H,10H2,1-6H3,(H,22,23,24)/t14-,19-/m0/s1
InChIKeyADGJGRGHVWAFAD-LIRRHRJNSA-N
XLogP4.96
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025371
tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025378
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl N-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 143887366
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163693215
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide
CID 67025494
tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 118305831
tert-butyl N-[1-(4-bromophenyl)-3-fluorocyclobutyl]carbamate
CID 58229889
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@H](C(C)(C)O)C[C@@](C)(c2ccc(F)c(Br)c2)S1.
What is the InChIKey of 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?
The InChIKey is ADGJGRGHVWAFAD-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26BrFN2O3S/c1-17(2,3)26-16(24)23-15-22-14(18(4,5)25)10-19(6,27-15)11-7-8-13(21)12(20)9-11/h7-9,14,25H,10H2,1-6H3,(H,22,23,24)/t14-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67025358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).