tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate

C26H28F2N4O5S — CID 123463338

IUPACtert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)C1CC2CSC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C26H28F2N4O5S/c1-25(2,3)37-24(35)32-31-22(34)20-11-16-13-38-23(29-21(33)15-7-5-4-6-8-15)30-26(16,14-36-20)18-10-9-17(27)12-19(18)28/h4-10,12,16,20H,11,13-14H2,1-3H3,(H,31,34)(H,32,35)(H,29,30,33)
InChIKeyQEKBJGKLTSUYTG-UHFFFAOYSA-N
MW546.60 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate

tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate (PubChem CID 123463338) has the molecular formula C26H28F2N4O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate
PubChem CID123463338
Molecular FormulaC26H28F2N4O5S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Nametert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)C1CC2CSC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C26H28F2N4O5S/c1-25(2,3)37-24(35)32-31-22(34)20-11-16-13-38-23(29-21(33)15-7-5-4-6-8-15)30-26(16,14-36-20)18-10-9-17(27)12-19(18)28/h4-10,12,16,20H,11,13-14H2,1-3H3,(H,31,34)(H,32,35)(H,29,30,33)
InChIKeyQEKBJGKLTSUYTG-UHFFFAOYSA-N
XLogP3.65
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate (CID 123463338) is tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)C1CC2CSC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1.
What is the InChIKey of tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate?
The InChIKey is QEKBJGKLTSUYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5S/c1-25(2,3)37-24(35)32-31-22(34)20-11-16-13-38-23(29-21(33)15-7-5-4-6-8-15)30-26(16,14-36-20)18-10-9-17(27)12-19(18)28/h4-10,12,16,20H,11,13-14H2,1-3H3,(H,31,34)(H,32,35)(H,29,30,33).
What are the key properties of tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate?
tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate has a molecular weight of 546.60 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carbonyl]amino]carbamate is sourced from PubChem (CID 123463338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).