N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

C21H20F3N5O2S — CID 118884823

IUPACN-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@@H](C)[C@H]3C)c2)cn1
InChIInChI=1S/C21H20F3N5O2S/c1-4-5-31-17-9-26-16(8-27-17)19(30)28-13-6-14(18(24)15(23)7-13)21(10-22)11(2)12(3)32-20(25)29-21/h1,6-9,11-12H,5,10H2,2-3H3,(H2,25,29)(H,28,30)/t11-,12+,21+/m1/s1
InChIKeyIYRIUTMUHORRGL-IDFMNXDXSA-N
MW463.49 g/mol
LogP3.27
Rot. Bonds6

About N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 118884823) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID118884823
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@@H](C)[C@H]3C)c2)cn1
InChIInChI=1S/C21H20F3N5O2S/c1-4-5-31-17-9-26-16(8-27-17)19(30)28-13-6-14(18(24)15(23)7-13)21(10-22)11(2)12(3)32-20(25)29-21/h1,6-9,11-12H,5,10H2,2-3H3,(H2,25,29)(H,28,30)/t11-,12+,21+/m1/s1
InChIKeyIYRIUTMUHORRGL-IDFMNXDXSA-N
XLogP3.27
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide with MolForge

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Related Compounds

(4S,5S,6S)-2-amino-4-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488573
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065
N-[3-[(4S,5S,6R)-2-amino-6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130434952
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 122581894
N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866203
N-[3-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866286
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488137
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68943180
N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488267

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 118884823) is N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@@H](C)[C@H]3C)c2)cn1.
What is the InChIKey of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The InChIKey is IYRIUTMUHORRGL-IDFMNXDXSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-4-5-31-17-9-26-16(8-27-17)19(30)28-13-6-14(18(24)15(23)7-13)21(10-22)11(2)12(3)32-20(25)29-21/h1,6-9,11-12H,5,10H2,2-3H3,(H2,25,29)(H,28,30)/t11-,12+,21+/m1/s1.
What are the key properties of N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 118884823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).