benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate

C27H24F2N2O2S — CID 158472088

IUPACbenzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
SMILESO=C(CC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CCC[C@H]2CS1)OCc1ccccc1
InChIInChI=1S/C27H24F2N2O2S/c28-23-11-10-19(21-9-5-13-30-26(21)29)14-22(23)27-12-4-8-20(27)17-34-24(31-27)15-25(32)33-16-18-6-2-1-3-7-18/h1-3,5-7,9-11,13-14,20H,4,8,12,15-17H2/t20-,27-/m0/s1
InChIKeyYANZCVHDMCOEFP-DCFHFQCYSA-N
MW478.56 g/mol
LogP6.30
Rot. Bonds6

About benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate

benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate (PubChem CID 158472088) has the molecular formula C27H24F2N2O2S and a molecular weight of 478.56 g/mol. Its IUPAC name is benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
PubChem CID158472088
Molecular FormulaC27H24F2N2O2S
Molecular Weight478.56 g/mol
Exact Mass478.15
IUPAC Namebenzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate
SMILESO=C(CC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CCC[C@H]2CS1)OCc1ccccc1
InChIInChI=1S/C27H24F2N2O2S/c28-23-11-10-19(21-9-5-13-30-26(21)29)14-22(23)27-12-4-8-20(27)17-34-24(31-27)15-25(32)33-16-18-6-2-1-3-7-18/h1-3,5-7,9-11,13-14,20H,4,8,12,15-17H2/t20-,27-/m0/s1
InChIKeyYANZCVHDMCOEFP-DCFHFQCYSA-N
XLogP6.30
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate with MolForge

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Related Compounds

[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamic acid
CID 68779924
[(4aR,8aS)-8a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-benzylcarbamic acid
CID 67281890
(8aS)-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 70227755
(4S)-4-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 58376896
8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 157141077
tert-butyl 2-[(4aR,8aS)-8a-(2-fluorophenyl)-7-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 159345024
8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
CID 143834764
[(4aR,7aS)-7a-(2-fluoro-5-nitrophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279316
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
CID 87577526

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
The IUPAC name of benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate (CID 158472088) is benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate is O=C(CC1=N[C@@]2(c3cc(-c4cccnc4F)ccc3F)CCC[C@H]2CS1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
The InChIKey is YANZCVHDMCOEFP-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H24F2N2O2S/c28-23-11-10-19(21-9-5-13-30-26(21)29)14-22(23)27-12-4-8-20(27)17-34-24(31-27)15-25(32)33-16-18-6-2-1-3-7-18/h1-3,5-7,9-11,13-14,20H,4,8,12,15-17H2/t20-,27-/m0/s1.
What are the key properties of benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate?
benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate has a molecular weight of 478.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4aR,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]acetate is sourced from PubChem (CID 158472088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).