[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C19H25F2N3O3S — CID 67278768

IUPAC[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)CCO[C@H](CF)[C@H]2CS1
InChIInChI=1S/C19H25F2N3O3S/c1-18(2,3)24(17(25)26)16-23-19(12-8-11(22)4-5-14(12)21)6-7-27-15(9-20)13(19)10-28-16/h4-5,8,13,15H,6-7,9-10,22H2,1-3H3,(H,25,26)/t13-,15-,19-/m1/s1
InChIKeyLRBVPKCNYXREDN-ZXYWRSMDSA-N
MW413.49 g/mol
LogP3.86
Rot. Bonds2

About [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67278768) has the molecular formula C19H25F2N3O3S and a molecular weight of 413.49 g/mol. Its IUPAC name is [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67278768
Molecular FormulaC19H25F2N3O3S
Molecular Weight413.49 g/mol
Exact Mass413.16
IUPAC Name[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)CCO[C@H](CF)[C@H]2CS1
InChIInChI=1S/C19H25F2N3O3S/c1-18(2,3)24(17(25)26)16-23-19(12-8-11(22)4-5-14(12)21)6-7-27-15(9-20)13(19)10-28-16/h4-5,8,13,15H,6-7,9-10,22H2,1-3H3,(H,25,26)/t13-,15-,19-/m1/s1
InChIKeyLRBVPKCNYXREDN-ZXYWRSMDSA-N
XLogP3.86
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67278768) is [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)CCO[C@H](CF)[C@H]2CS1.
What is the InChIKey of [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is LRBVPKCNYXREDN-ZXYWRSMDSA-N. The full InChI is InChI=1S/C19H25F2N3O3S/c1-18(2,3)24(17(25)26)16-23-19(12-8-11(22)4-5-14(12)21)6-7-27-15(9-20)13(19)10-28-16/h4-5,8,13,15H,6-7,9-10,22H2,1-3H3,(H,25,26)/t13-,15-,19-/m1/s1.
What are the key properties of [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 413.49 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67278768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).