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

C16H16F4N4O3S — CID 176856854

IUPACcis-(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
SMILESN[C@H]1[C@H](N2Cc3ccc(-c4nnc(C(F)F)o4)cc3S2(=O)=O)CCCC1(F)F
InChIInChI=1S/C16H16F4N4O3S/c17-13(18)15-23-22-14(27-15)8-3-4-9-7-24(28(25,26)11(9)6-8)10-2-1-5-16(19,20)12(10)21/h3-4,6,10,12-13H,1-2,5,7,21H2/t10-,12+/m1/s1
InChIKeyODGGJSXPEUXUEX-PWSUYJOCSA-N
MW420.39 g/mol
LogP2.69
Rot. Bonds3

About 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

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 (PubChem CID 176856854) has the molecular formula C16H16F4N4O3S and a molecular weight of 420.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID176856854
Molecular FormulaC16H16F4N4O3S
Molecular Weight420.39 g/mol
Exact Mass420.09
IUPAC Namecis-(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
SMILESN[C@H]1[C@H](N2Cc3ccc(-c4nnc(C(F)F)o4)cc3S2(=O)=O)CCCC1(F)F
InChIInChI=1S/C16H16F4N4O3S/c17-13(18)15-23-22-14(27-15)8-3-4-9-7-24(28(25,26)11(9)6-8)10-2-1-5-16(19,20)12(10)21/h3-4,6,10,12-13H,1-2,5,7,21H2/t10-,12+/m1/s1
InChIKeyODGGJSXPEUXUEX-PWSUYJOCSA-N
XLogP2.69
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138626005
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,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
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]-3H-isoindol-1-one
CID 137472615
N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]cyclohexanecarboxamide
CID 162611429
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]-4,4-difluorocyclohexyl]-2,2-difluoropropanamide
CID 138597928
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-4,4-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide
CID 138598272
6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138598228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1[C@H](N2Cc3ccc(-c4nnc(C(F)F)o4)cc3S2(=O)=O)CCCC1(F)F.
What is the InChIKey of 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?
The InChIKey is ODGGJSXPEUXUEX-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H16F4N4O3S/c17-13(18)15-23-22-14(27-15)8-3-4-9-7-24(28(25,26)11(9)6-8)10-2-1-5-16(19,20)12(10)21/h3-4,6,10,12-13H,1-2,5,7,21H2/t10-,12+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 420.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176856854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).