N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide

C20H22N6O4S — CID 130365603

IUPACN-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@H]2S1(O)O
InChIInChI=1S/C20H22N6O4S/c1-20-14-9-13(24-18(27)15-5-3-12(10-21)11-23-15)4-6-16(14)30-8-7-17(20)31(28,29)26(2)19(22)25-20/h3-6,9,11,17,28-29H,7-8H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20-/m1/s1
InChIKeyFHOGDTMTYHOHLS-YLJYHZDGSA-N
MW442.50 g/mol
LogP2.50
Rot. Bonds2

About N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide

N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide (PubChem CID 130365603) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
PubChem CID130365603
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC NameN-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@H]2S1(O)O
InChIInChI=1S/C20H22N6O4S/c1-20-14-9-13(24-18(27)15-5-3-12(10-21)11-23-15)4-6-16(14)30-8-7-17(20)31(28,29)26(2)19(22)25-20/h3-6,9,11,17,28-29H,7-8H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20-/m1/s1
InChIKeyFHOGDTMTYHOHLS-YLJYHZDGSA-N
XLogP2.50
TPSA157.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]pyridine-2-carboxamide
CID 121264054
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266556
N-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 121264053
N-[(11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 130384112
N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide
CID 90308634
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-[(1R,5R,6S)-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]-5-cyanopyridine-2-carboxamide
CID 126583860
N-[(2R)-4-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 130383961
CID 90248997
CID 90248997
N-[(4R)-3'-amino-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-6-yl]-5-methoxypyrazine-2-carboxamide
CID 122535435
N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137356208
N-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266538

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide (CID 130365603) is N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide is CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@H]2S1(O)O.
What is the InChIKey of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide?
The InChIKey is FHOGDTMTYHOHLS-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-20-14-9-13(24-18(27)15-5-3-12(10-21)11-23-15)4-6-16(14)30-8-7-17(20)31(28,29)26(2)19(22)25-20/h3-6,9,11,17,28-29H,7-8H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20-/m1/s1.
What are the key properties of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide?
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.50, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 130365603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).