[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C20H28FN3O4S — CID 67217245

IUPAC[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCOCC1CC2CSC(N(C(=O)O)C(C)(C)C)=NC2(c2cc(N)ccc2F)CO1
InChIInChI=1S/C20H28FN3O4S/c1-19(2,3)24(18(25)26)17-23-20(15-8-13(22)5-6-16(15)21)11-28-14(9-27-4)7-12(20)10-29-17/h5-6,8,12,14H,7,9-11,22H2,1-4H3,(H,25,26)
InChIKeyTWPNFVLKGUINIY-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.54
Rot. Bonds3

About [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67217245) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67217245
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC Name[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCOCC1CC2CSC(N(C(=O)O)C(C)(C)C)=NC2(c2cc(N)ccc2F)CO1
InChIInChI=1S/C20H28FN3O4S/c1-19(2,3)24(18(25)26)17-23-20(15-8-13(22)5-6-16(15)21)11-28-14(9-27-4)7-12(20)10-29-17/h5-6,8,12,14H,7,9-11,22H2,1-4H3,(H,25,26)
InChIKeyTWPNFVLKGUINIY-UHFFFAOYSA-N
XLogP3.54
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67217245) is [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is COCC1CC2CSC(N(C(=O)O)C(C)(C)C)=NC2(c2cc(N)ccc2F)CO1.
What is the InChIKey of [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is TWPNFVLKGUINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c1-19(2,3)24(18(25)26)17-23-20(15-8-13(22)5-6-16(15)21)11-28-14(9-27-4)7-12(20)10-29-17/h5-6,8,12,14H,7,9-11,22H2,1-4H3,(H,25,26).
What are the key properties of [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 425.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67217245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).