cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C18H21F2N5O2S — CID 175784351

IUPACcyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(C1CCCCC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C18H21F2N5O2S/c19-14(20)16-23-22-15(27-16)13-7-21-18(28-13)25-9-11-6-12(25)8-24(11)17(26)10-4-2-1-3-5-10/h7,10-12,14H,1-6,8-9H2
InChIKeyNTDQCGANBIICDU-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.50
Rot. Bonds4

About cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 175784351) has the molecular formula C18H21F2N5O2S and a molecular weight of 409.46 g/mol. Its IUPAC name is cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID175784351
Molecular FormulaC18H21F2N5O2S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC Namecyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(C1CCCCC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C18H21F2N5O2S/c19-14(20)16-23-22-15(27-16)13-7-21-18(28-13)25-9-11-6-12(25)8-24(11)17(26)10-4-2-1-3-5-10/h7,10-12,14H,1-6,8-9H2
InChIKeyNTDQCGANBIICDU-UHFFFAOYSA-N
XLogP3.50
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 175784351) is cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(C1CCCCC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1.
What is the InChIKey of cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is NTDQCGANBIICDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2S/c19-14(20)16-23-22-15(27-16)13-7-21-18(28-13)25-9-11-6-12(25)8-24(11)17(26)10-4-2-1-3-5-10/h7,10-12,14H,1-6,8-9H2.
What are the key properties of cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 409.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 175784351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).