N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide

C19H26FN3O4S — CID 89094880

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCOCC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H26FN3O4S/c1-18(2)17(21)23-19(3,11-28(18,25)26)14-10-13(4-5-15(14)20)22-16(24)12-6-8-27-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H2,21,23)(H,22,24)/t19-/m0/s1
InChIKeyUBRUXOAFMGEIQY-IBGZPJMESA-N
MW411.50 g/mol
LogP1.97
Rot. Bonds3

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide (PubChem CID 89094880) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide
PubChem CID89094880
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCOCC3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H26FN3O4S/c1-18(2)17(21)23-19(3,11-28(18,25)26)14-10-13(4-5-15(14)20)22-16(24)12-6-8-27-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H2,21,23)(H,22,24)/t19-/m0/s1
InChIKeyUBRUXOAFMGEIQY-IBGZPJMESA-N
XLogP1.97
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide (CID 89094880) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCOCC3)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide?
The InChIKey is UBRUXOAFMGEIQY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-18(2)17(21)23-19(3,11-28(18,25)26)14-10-13(4-5-15(14)20)22-16(24)12-6-8-27-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H2,21,23)(H,22,24)/t19-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxane-4-carboxamide is sourced from PubChem (CID 89094880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).