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

C23H29FN4O3S — CID 143887366

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2ccc(F)c(-c3cncnc3)c2)CC(C(C)(C)O)S1
InChIInChI=1S/C23H29FN4O3S/c1-21(2,3)31-20(29)27-19-28-23(6,10-18(32-19)22(4,5)30)15-7-8-17(24)16(9-15)14-11-25-13-26-12-14/h7-9,11-13,18,30H,10H2,1-6H3,(H,27,28,29)/t18?,23-/m0/s1
InChIKeyLYLXTCLZQQQSJE-IMMUGOHXSA-N
MW460.58 g/mol
LogP4.66
Rot. Bonds3

About 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

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 (PubChem CID 143887366) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143887366
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2ccc(F)c(-c3cncnc3)c2)CC(C(C)(C)O)S1
InChIInChI=1S/C23H29FN4O3S/c1-21(2,3)31-20(29)27-19-28-23(6,10-18(32-19)22(4,5)30)15-7-8-17(24)16(9-15)14-11-25-13-26-12-14/h7-9,11-13,18,30H,10H2,1-6H3,(H,27,28,29)/t18?,23-/m0/s1
InChIKeyLYLXTCLZQQQSJE-IMMUGOHXSA-N
XLogP4.66
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(4S)-4-(4-fluoro-3-pyrimidin-5-ylcyclohexa-1,3-dien-1-yl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163482415
tert-butyl N-[7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]carbamate
CID 66847874
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
tert-butyl N-[(6S)-6-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025375
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 163693215
(4S)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
CID 118305820
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-[(4S,6S)-4-(5-acetyl-2,4-difluorophenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 90253336
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
tert-butyl N-[(4S)-4-(5-amino-3-pyridinyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250605
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)-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-6-(2-hydroxypropan-2-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@](C)(c2ccc(F)c(-c3cncnc3)c2)CC(C(C)(C)O)S1.
What is the InChIKey of 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?
The InChIKey is LYLXTCLZQQQSJE-IMMUGOHXSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-21(2,3)31-20(29)27-19-28-23(6,10-18(32-19)22(4,5)30)15-7-8-17(24)16(9-15)14-11-25-13-26-12-14/h7-9,11-13,18,30H,10H2,1-6H3,(H,27,28,29)/t18?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.58 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143887366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).