N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide

C22H22FN5O4S — CID 123741688

IUPACN-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)C(C)(C)C(N)=N4)c2)c(C)c1
InChIInChI=1S/C22H22FN5O4S/c1-12-7-14(25-4)9-26-18(12)19(29)27-13-5-6-16(23)15(8-13)22-11-32-10-17(22)33(30,31)21(2,3)20(24)28-22/h5-9,17H,10-11H2,1-3H3,(H2,24,28)(H,27,29)/t17-,22-/m1/s1
InChIKeyLYPFVOLIEWADSI-VGOFRKELSA-N
MW471.51 g/mol
LogP2.49
Rot. Bonds3

About N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide

N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide (PubChem CID 123741688) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
PubChem CID123741688
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC NameN-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)C(C)(C)C(N)=N4)c2)c(C)c1
InChIInChI=1S/C22H22FN5O4S/c1-12-7-14(25-4)9-26-18(12)19(29)27-13-5-6-16(23)15(8-13)22-11-32-10-17(22)33(30,31)21(2,3)20(24)28-22/h5-9,17H,10-11H2,1-3H3,(H2,24,28)(H,27,29)/t17-,22-/m1/s1
InChIKeyLYPFVOLIEWADSI-VGOFRKELSA-N
XLogP2.49
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aR,7aS)-2-amino-4a-fluoro-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
CID 123904387
N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide
CID 123749121
N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
CID 77107285
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-bromo-3-methylpyridine-2-carboxamide
CID 50914977
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[1,3-dihydroisochromene-4,3'-2H-1,4-thiazine]-6-yl)-5-methoxy-3-methylpyridine-2-carboxamide
CID 123982742
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-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 71532073
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 126583823

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide (CID 123741688) is N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(F)c([C@]34COC[C@H]3S(=O)(=O)C(C)(C)C(N)=N4)c2)c(C)c1.
What is the InChIKey of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?
The InChIKey is LYPFVOLIEWADSI-VGOFRKELSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-12-7-14(25-4)9-26-18(12)19(29)27-13-5-6-16(23)15(8-13)22-11-32-10-17(22)33(30,31)21(2,3)20(24)28-22/h5-9,17H,10-11H2,1-3H3,(H2,24,28)(H,27,29)/t17-,22-/m1/s1.
What are the key properties of N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide?
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 123741688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).