N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide

C18H19F2N5O2S — CID 68943180

IUPACN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
SMILESCCOc1cnc(C(=O)Nc2cc(F)c(F)c(C3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C18H19F2N5O2S/c1-3-27-14-9-22-13(8-23-14)16(26)24-10-6-11(15(20)12(19)7-10)18(2)4-5-28-17(21)25-18/h6-9H,3-5H2,1-2H3,(H2,21,25)(H,24,26)
InChIKeyBFLDUIVCAGSPGF-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.07
Rot. Bonds5

About N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide

N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide (PubChem CID 68943180) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
PubChem CID68943180
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
SMILESCCOc1cnc(C(=O)Nc2cc(F)c(F)c(C3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C18H19F2N5O2S/c1-3-27-14-9-22-13(8-23-14)16(26)24-10-6-11(15(20)12(19)7-10)18(2)4-5-28-17(21)25-18/h6-9H,3-5H2,1-2H3,(H2,21,25)(H,24,26)
InChIKeyBFLDUIVCAGSPGF-UHFFFAOYSA-N
XLogP3.07
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(oxetan-2-ylmethoxy)pyrazine-2-carboxamide
CID 59250583
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide
CID 126488665
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 59250975
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68586164
N-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 123775451
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
CID 118866783
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazine-2-carboxamide
CID 118871892
5-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-N-methylpyridine-2-carboxamide
CID 58377049
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2R)-2-methoxypropoxy]pyrazine-2-carboxamide
CID 118865934
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide
CID 59250305
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide (CID 68943180) is N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide is CCOc1cnc(C(=O)Nc2cc(F)c(F)c(C3(C)CCSC(N)=N3)c2)cn1.
What is the InChIKey of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide?
The InChIKey is BFLDUIVCAGSPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c1-3-27-14-9-22-13(8-23-14)16(26)24-10-6-11(15(20)12(19)7-10)18(2)4-5-28-17(21)25-18/h6-9H,3-5H2,1-2H3,(H2,21,25)(H,24,26).
What are the key properties of N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide?
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide is sourced from PubChem (CID 68943180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).