N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide

C17H17F5N4O5S2 — CID 176856832

IUPACN-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H17F5N4O5S2/c18-14(19)16-24-23-15(31-16)9-5-6-10-8-26(32(27,28)13(10)7-9)12-4-2-1-3-11(12)25-33(29,30)17(20,21)22/h5-7,11-12,14,25H,1-4,8H2/t11-,12-/m1/s1
InChIKeyAOKKCYMIAMMETR-VXGBXAGGSA-N
MW516.47 g/mol
LogP2.93
Rot. Bonds5

About N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide

N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 176856832) has the molecular formula C17H17F5N4O5S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID176856832
Molecular FormulaC17H17F5N4O5S2
Molecular Weight516.47 g/mol
Exact Mass516.06
IUPAC NameN-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H17F5N4O5S2/c18-14(19)16-24-23-15(31-16)9-5-6-10-8-26(32(27,28)13(10)7-9)12-4-2-1-3-11(12)25-33(29,30)17(20,21)22/h5-7,11-12,14,25H,1-4,8H2/t11-,12-/m1/s1
InChIKeyAOKKCYMIAMMETR-VXGBXAGGSA-N
XLogP2.93
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

trans-(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 176856769
cis-(1S,6R)-6-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-2,2-difluorocyclohexan-1-amine
CID 176856854
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 176856833
N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-[1,2]thiazolo[5,4-b]pyridin-2-yl]cyclohexyl]-2,2-difluoroacetamide
CID 176856885
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 138598484
N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
CID 162611446
2-[3-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-1-methylpyrazol-4-yl]propan-2-ol
CID 176856907
N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]cyclohexanecarboxamide
CID 162611429
tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 137472305
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]oxane-4-carboxamide
CID 138597976
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-4,4-difluorobutanamide
CID 138598035
4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide
CID 162611440

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide (CID 176856832) is N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide is O=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AOKKCYMIAMMETR-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H17F5N4O5S2/c18-14(19)16-24-23-15(31-16)9-5-6-10-8-26(32(27,28)13(10)7-9)12-4-2-1-3-11(12)25-33(29,30)17(20,21)22/h5-7,11-12,14,25H,1-4,8H2/t11-,12-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 516.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 176856832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).