N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

C21H24FN5O3S — CID 78166631

IUPACN-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC4(CCOCC4)SC(N)=N3)c2)cn1
InChIInChI=1S/C21H24FN5O3S/c1-20(12-21(31-19(23)27-20)5-7-30-8-6-21)14-9-13(3-4-15(14)22)26-18(28)16-10-25-17(29-2)11-24-16/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,27)(H,26,28)
InChIKeyZJDNACZRPYKHGK-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.09
Rot. Bonds4

About N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 78166631) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID78166631
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC4(CCOCC4)SC(N)=N3)c2)cn1
InChIInChI=1S/C21H24FN5O3S/c1-20(12-21(31-19(23)27-20)5-7-30-8-6-21)14-9-13(3-4-15(14)22)26-18(28)16-10-25-17(29-2)11-24-16/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,27)(H,26,28)
InChIKeyZJDNACZRPYKHGK-UHFFFAOYSA-N
XLogP3.09
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

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)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 126488639
4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
CID 78166632
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-[(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-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide
CID 130435202
N-[3-(8-amino-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 123618518
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 78166631) is N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC4(CCOCC4)SC(N)=N3)c2)cn1.
What is the InChIKey of N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is ZJDNACZRPYKHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-20(12-21(31-19(23)27-20)5-7-30-8-6-21)14-9-13(3-4-15(14)22)26-18(28)16-10-25-17(29-2)11-24-16/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,27)(H,26,28).
What are the key properties of N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 78166631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).