N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C27H18F5N5O4S2 — CID 135125569

IUPACN-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESN#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@@H](S(=O)(=O)C(F)(F)F)[C@@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1
InChIInChI=1S/C27H18F5N5O4S2/c28-20-7-6-15(9-21(29)22-12-34-17(10-33)11-35-22)8-18(20)26-14-41-24(43(39,40)27(30,31)32)19(26)13-42-25(37-26)36-23(38)16-4-2-1-3-5-16/h1-9,11-12,19,24H,13-14H2,(H,36,37,38)/b21-9-/t19-,24-,26+/m0/s1
InChIKeyJUSBFOVXYZFMBU-SKFGEQILSA-N
MW635.60 g/mol
LogP4.59
Rot. Bonds5

About N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 135125569) has the molecular formula C27H18F5N5O4S2 and a molecular weight of 635.60 g/mol. Its IUPAC name is N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID135125569
Molecular FormulaC27H18F5N5O4S2
Molecular Weight635.60 g/mol
Exact Mass635.07
IUPAC NameN-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESN#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@@H](S(=O)(=O)C(F)(F)F)[C@@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1
InChIInChI=1S/C27H18F5N5O4S2/c28-20-7-6-15(9-21(29)22-12-34-17(10-33)11-35-22)8-18(20)26-14-41-24(43(39,40)27(30,31)32)19(26)13-42-25(37-26)36-23(38)16-4-2-1-3-5-16/h1-9,11-12,19,24H,13-14H2,(H,36,37,38)/b21-9-/t19-,24-,26+/m0/s1
InChIKeyJUSBFOVXYZFMBU-SKFGEQILSA-N
XLogP4.59
TPSA134.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 135125569) is N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is N#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@@H](S(=O)(=O)C(F)(F)F)[C@@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1.
What is the InChIKey of N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is JUSBFOVXYZFMBU-SKFGEQILSA-N. The full InChI is InChI=1S/C27H18F5N5O4S2/c28-20-7-6-15(9-21(29)22-12-34-17(10-33)11-35-22)8-18(20)26-14-41-24(43(39,40)27(30,31)32)19(26)13-42-25(37-26)36-23(38)16-4-2-1-3-5-16/h1-9,11-12,19,24H,13-14H2,(H,36,37,38)/b21-9-/t19-,24-,26+/m0/s1.
What are the key properties of N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 635.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 135125569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).