6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide

C21H20F2N4O4S — CID 176856833

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1Oc1ccccn1
InChIInChI=1S/C21H20F2N4O4S/c22-19(23)21-26-25-20(31-21)13-8-9-14-12-27(32(28,29)17(14)11-13)15-5-1-2-6-16(15)30-18-7-3-4-10-24-18/h3-4,7-11,15-16,19H,1-2,5-6,12H2/t15-,16-/m1/s1
InChIKeyHYQFNSFIMIUIBT-HZPDHXFCSA-N
MW462.48 g/mol
LogP3.96
Rot. Bonds5

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 176856833) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID176856833
Molecular FormulaC21H20F2N4O4S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1Oc1ccccn1
InChIInChI=1S/C21H20F2N4O4S/c22-19(23)21-26-25-20(31-21)13-8-9-14-12-27(32(28,29)17(14)11-13)15-5-1-2-6-16(15)30-18-7-3-4-10-24-18/h3-4,7-11,15-16,19H,1-2,5-6,12H2/t15-,16-/m1/s1
InChIKeyHYQFNSFIMIUIBT-HZPDHXFCSA-N
XLogP3.96
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

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
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-[2-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]-3H-isoindol-1-one
CID 138597958
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one
CID 138597886
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-pyridin-2-yloxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
CID 176762476
[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
CID 138597810
[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl] azetidine-1-carboxylate
CID 137472531
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
2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione
CID 138625958
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]-3H-isoindol-1-one
CID 137472615
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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 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) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1Oc1ccccn1.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HYQFNSFIMIUIBT-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c22-19(23)21-26-25-20(31-21)13-8-9-14-12-27(32(28,29)17(14)11-13)15-5-1-2-6-16(15)30-18-7-3-4-10-24-18/h3-4,7-11,15-16,19H,1-2,5-6,12H2/t15-,16-/m1/s1.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 462.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-pyridin-2-yloxycyclohexyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 176856833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).