tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate

C25H27F4N5O4S — CID 142391370

IUPACtert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESC[C@H]1C[C@@]2(F)CSC(NC(=O)OC(C)(C)C)=N[C@@]2(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CO1
InChIInChI=1S/C25H27F4N5O4S/c1-13-8-24(29)12-39-21(33-22(36)38-23(2,3)4)34-25(24,11-37-13)15-7-14(5-6-16(15)26)32-20(35)18-10-30-17(9-31-18)19(27)28/h5-7,9-10,13,19H,8,11-12H2,1-4H3,(H,32,35)(H,33,34,36)/t13-,24+,25+/m0/s1
InChIKeyLDGAQLNENZECOC-VMBQMHOVSA-N
MW569.58 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 142391370) has the molecular formula C25H27F4N5O4S and a molecular weight of 569.58 g/mol. Its IUPAC name is tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID142391370
Molecular FormulaC25H27F4N5O4S
Molecular Weight569.58 g/mol
Exact Mass569.17
IUPAC Nametert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESC[C@H]1C[C@@]2(F)CSC(NC(=O)OC(C)(C)C)=N[C@@]2(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CO1
InChIInChI=1S/C25H27F4N5O4S/c1-13-8-24(29)12-39-21(33-22(36)38-23(2,3)4)34-25(24,11-37-13)15-7-14(5-6-16(15)26)32-20(35)18-10-30-17(9-31-18)19(27)28/h5-7,9-10,13,19H,8,11-12H2,1-4H3,(H,32,35)(H,33,34,36)/t13-,24+,25+/m0/s1
InChIKeyLDGAQLNENZECOC-VMBQMHOVSA-N
XLogP5.15
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate with MolForge

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Related Compounds

N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide
CID 153447622
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 162608456
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(1-fluoroethyl)pyridine-2-carboxamide
CID 159461301
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-6-bromo-5-fluoropyridine-2-carboxamide
CID 146223023
tert-butyl N-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 68586906
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 146222987
N-[3-(6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123530631
N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 166685674
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-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate (CID 142391370) is tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate is C[C@H]1C[C@@]2(F)CSC(NC(=O)OC(C)(C)C)=N[C@@]2(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CO1.
What is the InChIKey of tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is LDGAQLNENZECOC-VMBQMHOVSA-N. The full InChI is InChI=1S/C25H27F4N5O4S/c1-13-8-24(29)12-39-21(33-22(36)38-23(2,3)4)34-25(24,11-37-13)15-7-14(5-6-16(15)26)32-20(35)18-10-30-17(9-31-18)19(27)28/h5-7,9-10,13,19H,8,11-12H2,1-4H3,(H,32,35)(H,33,34,36)/t13-,24+,25+/m0/s1.
What are the key properties of tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 569.58 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,6S,8aS)-8a-[5-[[5-(difluoromethyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 142391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).