N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C23H22BrF3N2O2S — CID 122484516

IUPACN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1N[C@@]2(c3cc(Br)ccc3F)CO[C@H](C(F)(F)C3CC3)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C23H22BrF3N2O2S/c24-15-8-9-18(25)16(10-15)22-12-31-19(23(26,27)14-6-7-14)17(22)11-32-21(29-22)28-20(30)13-4-2-1-3-5-13/h1-5,8-10,14,17,19,21,29H,6-7,11-12H2,(H,28,30)/t17-,19+,21?,22-/m1/s1
InChIKeyDYGHRTCIVNXCLV-IQKDYJHBSA-N
MW527.41 g/mol
LogP4.89
Rot. Bonds5

About N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 122484516) has the molecular formula C23H22BrF3N2O2S and a molecular weight of 527.41 g/mol. Its IUPAC name is N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID122484516
Molecular FormulaC23H22BrF3N2O2S
Molecular Weight527.41 g/mol
Exact Mass526.05
IUPAC NameN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESO=C(NC1N[C@@]2(c3cc(Br)ccc3F)CO[C@H](C(F)(F)C3CC3)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C23H22BrF3N2O2S/c24-15-8-9-18(25)16(10-15)22-12-31-19(23(26,27)14-6-7-14)17(22)11-32-21(29-22)28-20(30)13-4-2-1-3-5-13/h1-5,8-10,14,17,19,21,29H,6-7,11-12H2,(H,28,30)/t17-,19+,21?,22-/m1/s1
InChIKeyDYGHRTCIVNXCLV-IQKDYJHBSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 90402012
N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90402014
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CID 152739445
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
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CID 122580942
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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 122484516) is N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[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-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is O=C(NC1N[C@@]2(c3cc(Br)ccc3F)CO[C@H](C(F)(F)C3CC3)[C@H]2CS1)c1ccccc1.
What is the InChIKey of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is DYGHRTCIVNXCLV-IQKDYJHBSA-N. The full InChI is InChI=1S/C23H22BrF3N2O2S/c24-15-8-9-18(25)16(10-15)22-12-31-19(23(26,27)14-6-7-14)17(22)11-32-21(29-22)28-20(30)13-4-2-1-3-5-13/h1-5,8-10,14,17,19,21,29H,6-7,11-12H2,(H,28,30)/t17-,19+,21?,22-/m1/s1.
What are the key properties of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 527.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 122484516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).