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]-5-(trifluoromethyl)pyridine-2-carboxamide

C20H20F3N5O4S — CID 121264073

IUPACN-[(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]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3OCC[C@@H]2S1(=O)=O
InChIInChI=1S/C20H20F3N5O4S/c1-19-13-9-12(26-17(29)14-5-3-11(10-25-14)20(21,22)23)4-6-15(13)32-8-7-16(19)33(30,31)28(2)18(24)27-19/h3-6,9-10,16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t16-,19+/m0/s1
InChIKeyTZDOKTGXMRFADW-QFBILLFUSA-N
MW483.47 g/mol
LogP2.31
Rot. Bonds2

About 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]-5-(trifluoromethyl)pyridine-2-carboxamide

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]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 121264073) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is 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]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(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]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID121264073
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC NameN-[(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]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3OCC[C@@H]2S1(=O)=O
InChIInChI=1S/C20H20F3N5O4S/c1-19-13-9-12(26-17(29)14-5-3-11(10-25-14)20(21,22)23)4-6-15(13)32-8-7-16(19)33(30,31)28(2)18(24)27-19/h3-6,9-10,16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t16-,19+/m0/s1
InChIKeyTZDOKTGXMRFADW-QFBILLFUSA-N
XLogP2.31
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 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]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 121264073) is 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]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 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]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 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]-5-(trifluoromethyl)pyridine-2-carboxamide is CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C(F)(F)F)cn4)ccc3OCC[C@@H]2S1(=O)=O.
What is the InChIKey of 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]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is TZDOKTGXMRFADW-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c1-19-13-9-12(26-17(29)14-5-3-11(10-25-14)20(21,22)23)4-6-15(13)32-8-7-16(19)33(30,31)28(2)18(24)27-19/h3-6,9-10,16H,7-8H2,1-2H3,(H2,24,27)(H,26,29)/t16-,19+/m0/s1.
What are the key properties of 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]-5-(trifluoromethyl)pyridine-2-carboxamide?
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]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 483.47 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 121264073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).