N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

C22H19F2N5O4S — CID 126633602

IUPACN-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c(C3CS(=O)(=O)C(c4cccc(F)c4)C(N)=N3)c2)cn1
InChIInChI=1S/C22H19F2N5O4S/c1-33-19-10-26-17(9-27-19)22(30)28-14-5-6-16(24)15(8-14)18-11-34(31,32)20(21(25)29-18)12-3-2-4-13(23)7-12/h2-10,18,20H,11H2,1H3,(H2,25,29)(H,28,30)
InChIKeyLWPBKEYBMQKABE-UHFFFAOYSA-N
MW487.49 g/mol
LogP2.58
Rot. Bonds5

About N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 126633602) has the molecular formula C22H19F2N5O4S and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID126633602
Molecular FormulaC22H19F2N5O4S
Molecular Weight487.49 g/mol
Exact Mass487.11
IUPAC NameN-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c(C3CS(=O)(=O)C(c4cccc(F)c4)C(N)=N3)c2)cn1
InChIInChI=1S/C22H19F2N5O4S/c1-33-19-10-26-17(9-27-19)22(30)28-14-5-6-16(24)15(8-14)18-11-34(31,32)20(21(25)29-18)12-3-2-4-13(23)7-12/h2-10,18,20H,11H2,1H3,(H2,25,29)(H,28,30)
InChIKeyLWPBKEYBMQKABE-UHFFFAOYSA-N
XLogP2.58
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126633941
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634016
N-[3-[(5S)-6-amino-5-cyano-3,5-dimethyl-3,4-dihydro-2H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 145279664
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89095060
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-[(3R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66563272
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89036616
N-[3-[(2S,3R)-5-amino-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122387737

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 126633602) is N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c(C3CS(=O)(=O)C(c4cccc(F)c4)C(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is LWPBKEYBMQKABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4S/c1-33-19-10-26-17(9-27-19)22(30)28-14-5-6-16(24)15(8-14)18-11-34(31,32)20(21(25)29-18)12-3-2-4-13(23)7-12/h2-10,18,20H,11H2,1H3,(H2,25,29)(H,28,30).
What are the key properties of N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 487.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-6-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 126633602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).