[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C17H22FN3O3S — CID 67278831

IUPAC[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C17H22FN3O3S/c1-16(2,3)21(15(22)23)14-20-17(9-24-7-10(17)8-25-14)12-6-11(19)4-5-13(12)18/h4-6,10H,7-9,19H2,1-3H3,(H,22,23)/t10-,17-/m0/s1
InChIKeyAQEZZUSHSJICIQ-BTDLBPIBSA-N
MW367.45 g/mol
LogP3.13
Rot. Bonds1

About [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67278831) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67278831
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C17H22FN3O3S/c1-16(2,3)21(15(22)23)14-20-17(9-24-7-10(17)8-25-14)12-6-11(19)4-5-13(12)18/h4-6,10H,7-9,19H2,1-3H3,(H,22,23)/t10-,17-/m0/s1
InChIKeyAQEZZUSHSJICIQ-BTDLBPIBSA-N
XLogP3.13
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-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,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67278831) is [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3cc(N)ccc3F)COC[C@H]2CS1.
What is the InChIKey of [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is AQEZZUSHSJICIQ-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-16(2,3)21(15(22)23)14-20-17(9-24-7-10(17)8-25-14)12-6-11(19)4-5-13(12)18/h4-6,10H,7-9,19H2,1-3H3,(H,22,23)/t10-,17-/m0/s1.
What are the key properties of [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 367.45 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67278831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).