[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate

C19H22F4N2O5S2 — CID 87178186

IUPAC[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(c3ccc(F)c(OS(=O)(=O)C(F)(F)F)c3)CCCC2CS1
InChIInChI=1S/C19H22F4N2O5S2/c1-17(2,3)29-16(26)24-15-25-18(8-4-5-12(18)10-31-15)11-6-7-13(20)14(9-11)30-32(27,28)19(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,24,25,26)/t12?,18-/m0/s1
InChIKeyBCRJDAKAMLQLLI-ZJFPTPTDSA-N
MW498.52 g/mol
LogP4.68
Rot. Bonds3

About [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate

[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate (PubChem CID 87178186) has the molecular formula C19H22F4N2O5S2 and a molecular weight of 498.52 g/mol. Its IUPAC name is [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate
PubChem CID87178186
Molecular FormulaC19H22F4N2O5S2
Molecular Weight498.52 g/mol
Exact Mass498.09
IUPAC Name[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1=N[C@]2(c3ccc(F)c(OS(=O)(=O)C(F)(F)F)c3)CCCC2CS1
InChIInChI=1S/C19H22F4N2O5S2/c1-17(2,3)29-16(26)24-15-25-18(8-4-5-12(18)10-31-15)11-6-7-13(20)14(9-11)30-32(27,28)19(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,24,25,26)/t12?,18-/m0/s1
InChIKeyBCRJDAKAMLQLLI-ZJFPTPTDSA-N
XLogP4.68
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl] trifluoromethanesulfonate
CID 76550590
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
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
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834714
tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 67477674
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 158165593
[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
CID 122658574
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467

Frequently Asked Questions

What is the IUPAC name of [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate (CID 87178186) is [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1=N[C@]2(c3ccc(F)c(OS(=O)(=O)C(F)(F)F)c3)CCCC2CS1.
What is the InChIKey of [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is BCRJDAKAMLQLLI-ZJFPTPTDSA-N. The full InChI is InChI=1S/C19H22F4N2O5S2/c1-17(2,3)29-16(26)24-15-25-18(8-4-5-12(18)10-31-15)11-6-7-13(20)14(9-11)30-32(27,28)19(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,24,25,26)/t12?,18-/m0/s1.
What are the key properties of [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate?
[5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 498.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(7aR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-2-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87178186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).