N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C23H18F2N2O3S — CID 123172900

IUPACN-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC#CC(=O)C1CC2CSC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H18F2N2O3S/c1-2-19(28)20-10-15-12-31-22(26-21(29)14-6-4-3-5-7-14)27-23(15,13-30-20)17-9-8-16(24)11-18(17)25/h1,3-9,11,15,20H,10,12-13H2,(H,26,27,29)
InChIKeyRKXOOYYABHVYKW-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.30
Rot. Bonds3

About N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 123172900) has the molecular formula C23H18F2N2O3S and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID123172900
Molecular FormulaC23H18F2N2O3S
Molecular Weight440.47 g/mol
Exact Mass440.10
IUPAC NameN-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC#CC(=O)C1CC2CSC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C23H18F2N2O3S/c1-2-19(28)20-10-15-12-31-22(26-21(29)14-6-4-3-5-7-14)27-23(15,13-30-20)17-9-8-16(24)11-18(17)25/h1,3-9,11,15,20H,10,12-13H2,(H,26,27,29)
InChIKeyRKXOOYYABHVYKW-UHFFFAOYSA-N
XLogP3.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 123172900) is N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is C#CC(=O)C1CC2CSC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1.
What is the InChIKey of N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is RKXOOYYABHVYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3S/c1-2-19(28)20-10-15-12-31-22(26-21(29)14-6-4-3-5-7-14)27-23(15,13-30-20)17-9-8-16(24)11-18(17)25/h1,3-9,11,15,20H,10,12-13H2,(H,26,27,29).
What are the key properties of N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 440.47 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 123172900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).