N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C23H20BrFN2O3S — CID 122502837

IUPACN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3cc(Br)ccc3F)CO[C@H](C(=O)C3CC3)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C23H20BrFN2O3S/c24-15-8-9-18(25)16(10-15)23-12-30-20(19(28)13-6-7-13)17(23)11-31-22(27-23)26-21(29)14-4-2-1-3-5-14/h1-5,8-10,13,17,20H,6-7,11-12H2,(H,26,27,29)/t17-,20+,23-/m1/s1
InChIKeyUBBZURZTUPFPTB-DHJUGAMNSA-N
MW503.39 g/mol
LogP4.31
Rot. Bonds4

About N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 122502837) has the molecular formula C23H20BrFN2O3S and a molecular weight of 503.39 g/mol. Its IUPAC name is N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID122502837
Molecular FormulaC23H20BrFN2O3S
Molecular Weight503.39 g/mol
Exact Mass502.04
IUPAC NameN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1=N[C@@]2(c3cc(Br)ccc3F)CO[C@H](C(=O)C3CC3)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C23H20BrFN2O3S/c24-15-8-9-18(25)16(10-15)23-12-30-20(19(28)13-6-7-13)17(23)11-31-22(27-23)26-21(29)14-4-2-1-3-5-14/h1-5,8-10,13,17,20H,6-7,11-12H2,(H,26,27,29)/t17-,20+,23-/m1/s1
InChIKeyUBBZURZTUPFPTB-DHJUGAMNSA-N
XLogP4.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 152739445
(4aR,6R,8aS)-2-benzamido-8a-(5-bromo-2-fluorophenyl)-N-(1-oxopropan-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
CID 86762658
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655
N-[(4aR,6R,8aS)-8a-(5-bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640
N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68589859
N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 88949631
N-[8a-[2,4-difluoro-5-(methylaminomethyl)phenyl]-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123486265
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
N-[(4aR,8aS)-8a-(5-cyano-2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118543185
N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123560663
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
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-hydroxyprop-2-ynyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90064325

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 122502837) is N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-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-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is O=C(NC1=N[C@@]2(c3cc(Br)ccc3F)CO[C@H](C(=O)C3CC3)[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is UBBZURZTUPFPTB-DHJUGAMNSA-N. The full InChI is InChI=1S/C23H20BrFN2O3S/c24-15-8-9-18(25)16(10-15)23-12-30-20(19(28)13-6-7-13)17(23)11-31-22(27-23)26-21(29)14-4-2-1-3-5-14/h1-5,8-10,13,17,20H,6-7,11-12H2,(H,26,27,29)/t17-,20+,23-/m1/s1.
What are the key properties of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 503.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 122502837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).