[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C19H26FN3O3S — CID 67279295

IUPAC[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCO[C@H]1CC[C@]2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@H]12
InChIInChI=1S/C19H26FN3O3S/c1-18(2,3)23(17(24)25)16-22-19(12-9-11(21)5-6-14(12)20)8-7-15(26-4)13(19)10-27-16/h5-6,9,13,15H,7-8,10,21H2,1-4H3,(H,24,25)/t13-,15+,19-/m1/s1
InChIKeyRLTKEXAKCGCPQT-FRIZHTMISA-N
MW395.50 g/mol
LogP3.91
Rot. Bonds2

About [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279295) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279295
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Name[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCO[C@H]1CC[C@]2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@H]12
InChIInChI=1S/C19H26FN3O3S/c1-18(2,3)23(17(24)25)16-22-19(12-9-11(21)5-6-14(12)20)8-7-15(26-4)13(19)10-27-16/h5-6,9,13,15H,7-8,10,21H2,1-4H3,(H,24,25)/t13-,15+,19-/m1/s1
InChIKeyRLTKEXAKCGCPQT-FRIZHTMISA-N
XLogP3.91
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279295) is [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CO[C@H]1CC[C@]2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@H]12.
What is the InChIKey of [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is RLTKEXAKCGCPQT-FRIZHTMISA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-18(2,3)23(17(24)25)16-22-19(12-9-11(21)5-6-14(12)20)8-7-15(26-4)13(19)10-27-16/h5-6,9,13,15H,7-8,10,21H2,1-4H3,(H,24,25)/t13-,15+,19-/m1/s1.
What are the key properties of [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 395.50 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).