trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate

C27H29FN2O5S — CID 118009413

IUPACtrans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cc2)oc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C27H29FN2O5S/c1-34-27(31)23-5-3-2-4-22(23)24-25(35-26(29-24)19-6-10-20(28)11-7-19)18-8-12-21(13-9-18)30-14-16-36(32,33)17-15-30/h6-13,22-23H,2-5,14-17H2,1H3/t22-,23-/m1/s1
InChIKeyTVDQUHNXGQORGJ-DHIUTWEWSA-N
MW512.60 g/mol
LogP4.83
Rot. Bonds5

About trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118009413) has the molecular formula C27H29FN2O5S and a molecular weight of 512.60 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate
PubChem CID118009413
Molecular FormulaC27H29FN2O5S
Molecular Weight512.60 g/mol
Exact Mass512.18
IUPAC Nametrans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cc2)oc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C27H29FN2O5S/c1-34-27(31)23-5-3-2-4-22(23)24-25(35-26(29-24)19-6-10-20(28)11-7-19)18-8-12-21(13-9-18)30-14-16-36(32,33)17-15-30/h6-13,22-23H,2-5,14-17H2,1H3/t22-,23-/m1/s1
InChIKeyTVDQUHNXGQORGJ-DHIUTWEWSA-N
XLogP4.83
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid
CID 118008969
2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 140670880
N-(1-cyanopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 123350647
N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 123225326
methyl (1R,2R,5S)-2-[2-tert-butyl-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-4-yl]-5-fluorocyclohexane-1-carboxylate
CID 118008993
(2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile
CID 158476303
methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
CID 118009059
(2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 144825513
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 118011237
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 118011070
N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123205753
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate (CID 118009413) is trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1c1nc(-c2ccc(F)cc2)oc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate?
The InChIKey is TVDQUHNXGQORGJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H29FN2O5S/c1-34-27(31)23-5-3-2-4-22(23)24-25(35-26(29-24)19-6-10-20(28)11-7-19)18-8-12-21(13-9-18)30-14-16-36(32,33)17-15-30/h6-13,22-23H,2-5,14-17H2,1H3/t22-,23-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118009413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).