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

C18H24FN3O3S — CID 67279551

IUPAC[(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-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)CCOC[C@H]2CS1
InChIInChI=1S/C18H24FN3O3S/c1-17(2,3)22(16(23)24)15-21-18(6-7-25-9-11(18)10-26-15)13-8-12(20)4-5-14(13)19/h4-5,8,11H,6-7,9-10,20H2,1-3H3,(H,23,24)/t11-,18+/m0/s1
InChIKeyQDFIGLBIPCJFLX-BBATYDOGSA-N
MW381.47 g/mol
LogP3.52
Rot. Bonds1

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

[(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279551) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279551
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name[(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-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)CCOC[C@H]2CS1
InChIInChI=1S/C18H24FN3O3S/c1-17(2,3)22(16(23)24)15-21-18(6-7-25-9-11(18)10-26-15)13-8-12(20)4-5-14(13)19/h4-5,8,11H,6-7,9-10,20H2,1-3H3,(H,23,24)/t11-,18+/m0/s1
InChIKeyQDFIGLBIPCJFLX-BBATYDOGSA-N
XLogP3.52
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.52
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,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279551) is [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-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,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-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)CCOC[C@H]2CS1.
What is the InChIKey of [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is QDFIGLBIPCJFLX-BBATYDOGSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-17(2,3)22(16(23)24)15-21-18(6-7-25-9-11(18)10-26-15)13-8-12(20)4-5-14(13)19/h4-5,8,11H,6-7,9-10,20H2,1-3H3,(H,23,24)/t11-,18+/m0/s1.
What are the key properties of [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 381.47 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).