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

C20H22FN5O4S — CID 126633941

IUPACN-[3-[5-amino-6-(cyclopropylmethyl)-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(CC4CC4)C(N)=N3)c2)cn1
InChIInChI=1S/C20H22FN5O4S/c1-30-18-9-23-15(8-24-18)20(27)25-12-4-5-14(21)13(7-12)16-10-31(28,29)17(19(22)26-16)6-11-2-3-11/h4-5,7-9,11,16-17H,2-3,6,10H2,1H3,(H2,22,26)(H,25,27)
InChIKeyPVYYTYUGWWNBNT-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.87
Rot. Bonds6

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

N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 126633941) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[3-[5-amino-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID126633941
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC NameN-[3-[5-amino-6-(cyclopropylmethyl)-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(CC4CC4)C(N)=N3)c2)cn1
InChIInChI=1S/C20H22FN5O4S/c1-30-18-9-23-15(8-24-18)20(27)25-12-4-5-14(21)13(7-12)16-10-31(28,29)17(19(22)26-16)6-11-2-3-11/h4-5,7-9,11,16-17H,2-3,6,10H2,1H3,(H2,22,26)(H,25,27)
InChIKeyPVYYTYUGWWNBNT-UHFFFAOYSA-N
XLogP1.87
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-amino-6-(cyclopropylmethyl)-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-(3-fluorophenyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126633602
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-[(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-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
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-[(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-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122512657
N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634332
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-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 126633941) is N-[3-[5-amino-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)C(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is PVYYTYUGWWNBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-30-18-9-23-15(8-24-18)20(27)25-12-4-5-14(21)13(7-12)16-10-31(28,29)17(19(22)26-16)6-11-2-3-11/h4-5,7-9,11,16-17H,2-3,6,10H2,1H3,(H2,22,26)(H,25,27).
What are the key properties of N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 1.87, 6 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-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 126633941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).