tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate

C20H27FN2O3S — CID 59621238

IUPACtert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
SMILESCC[C@H]1C[C@]2(c3ccccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@@H]2CO1
InChIInChI=1S/C20H27FN2O3S/c1-5-14-10-20(15-8-6-7-9-16(15)21)13(11-25-14)12-27-17(23-20)22-18(24)26-19(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3,(H,22,23,24)/t13-,14-,20-/m0/s1
InChIKeyKANCZQLQXFXZLX-YRVVQQKDSA-N
MW394.51 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate (PubChem CID 59621238) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
PubChem CID59621238
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Nametert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
SMILESCC[C@H]1C[C@]2(c3ccccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@@H]2CO1
InChIInChI=1S/C20H27FN2O3S/c1-5-14-10-20(15-8-6-7-9-16(15)21)13(11-25-14)12-27-17(23-20)22-18(24)26-19(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3,(H,22,23,24)/t13-,14-,20-/m0/s1
InChIKeyKANCZQLQXFXZLX-YRVVQQKDSA-N
XLogP4.46
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate 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 tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate (CID 59621238) is tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate is CC[C@H]1C[C@]2(c3ccccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@@H]2CO1.
What is the InChIKey of tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is KANCZQLQXFXZLX-YRVVQQKDSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-5-14-10-20(15-8-6-7-9-16(15)21)13(11-25-14)12-27-17(23-20)22-18(24)26-19(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3,(H,22,23,24)/t13-,14-,20-/m0/s1.
What are the key properties of tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 394.51 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 59621238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).