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

C18H19F5N4O3S — CID 176856769

IUPACtrans-(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
SMILESO=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1NCC(F)(F)F
InChIInChI=1S/C18H19F5N4O3S/c19-15(20)17-26-25-16(30-17)10-5-6-11-8-27(31(28,29)14(11)7-10)13-4-2-1-3-12(13)24-9-18(21,22)23/h5-7,12-13,15,24H,1-4,8-9H2/t12-,13-/m1/s1
InChIKeyPRIUUGPQFFZRJO-CHWSQXEVSA-N
MW466.43 g/mol
LogP3.64
Rot. Bonds5

About 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

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 (PubChem CID 176856769) has the molecular formula C18H19F5N4O3S and a molecular weight of 466.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID176856769
Molecular FormulaC18H19F5N4O3S
Molecular Weight466.43 g/mol
Exact Mass466.11
IUPAC Nametrans-(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
SMILESO=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1NCC(F)(F)F
InChIInChI=1S/C18H19F5N4O3S/c19-15(20)17-26-25-16(30-17)10-5-6-11-8-27(31(28,29)14(11)7-10)13-4-2-1-3-12(13)24-9-18(21,22)23/h5-7,12-13,15,24H,1-4,8-9H2/t12-,13-/m1/s1
InChIKeyPRIUUGPQFFZRJO-CHWSQXEVSA-N
XLogP3.64
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-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
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
1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 138597989
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1(=O)c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PRIUUGPQFFZRJO-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19F5N4O3S/c19-15(20)17-26-25-16(30-17)10-5-6-11-8-27(31(28,29)14(11)7-10)13-4-2-1-3-12(13)24-9-18(21,22)23/h5-7,12-13,15,24H,1-4,8-9H2/t12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176856769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).