N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C20H22FN5O3S — CID 130394930

IUPACN-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(C34CCCOC3SN(C)C(N)=N4)c2)nc1
InChIInChI=1S/C20H22FN5O3S/c1-26-19(22)25-20(8-3-9-29-18(20)30-26)14-10-12(4-6-15(14)21)24-17(27)16-7-5-13(28-2)11-23-16/h4-7,10-11,18H,3,8-9H2,1-2H3,(H2,22,25)(H,24,27)
InChIKeyZHUFDRILVSNHDW-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.72
Rot. Bonds4

About N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 130394930) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID130394930
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC NameN-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(C34CCCOC3SN(C)C(N)=N4)c2)nc1
InChIInChI=1S/C20H22FN5O3S/c1-26-19(22)25-20(8-3-9-29-18(20)30-26)14-10-12(4-6-15(14)21)24-17(27)16-7-5-13(28-2)11-23-16/h4-7,10-11,18H,3,8-9H2,1-2H3,(H2,22,25)(H,24,27)
InChIKeyZHUFDRILVSNHDW-UHFFFAOYSA-N
XLogP2.72
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123957946
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249
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-[(2R,5S)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 118326732
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123358742

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 130394930) is N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c(C34CCCOC3SN(C)C(N)=N4)c2)nc1.
What is the InChIKey of N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is ZHUFDRILVSNHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-26-19(22)25-20(8-3-9-29-18(20)30-26)14-10-12(4-6-15(14)21)24-17(27)16-7-5-13(28-2)11-23-16/h4-7,10-11,18H,3,8-9H2,1-2H3,(H2,22,25)(H,24,27).
What are the key properties of N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2-methyl-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 130394930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).