(4,4-difluorocyclohexyl)-[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

C18H19F4N5O2S — CID 175784320

IUPAC(4,4-difluorocyclohexyl)-[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(C1CCC(F)(F)CC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C18H19F4N5O2S/c19-13(20)15-25-24-14(29-15)12-6-23-17(30-12)27-8-10-5-11(27)7-26(10)16(28)9-1-3-18(21,22)4-2-9/h6,9-11,13H,1-5,7-8H2
InChIKeyKLBHAOJYYZATKX-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.75
Rot. Bonds4

About (4,4-difluorocyclohexyl)-[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

(4,4-difluorocyclohexyl)-[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 175784320) has the molecular formula C18H19F4N5O2S and a molecular weight of 445.44 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[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 Name(4,4-difluorocyclohexyl)-[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 CID175784320
Molecular FormulaC18H19F4N5O2S
Molecular Weight445.44 g/mol
Exact Mass445.12
IUPAC Name(4,4-difluorocyclohexyl)-[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(C1CCC(F)(F)CC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C18H19F4N5O2S/c19-13(20)15-25-24-14(29-15)12-6-23-17(30-12)27-8-10-5-11(27)7-26(10)16(28)9-1-3-18(21,22)4-2-9/h6,9-11,13H,1-5,7-8H2
InChIKeyKLBHAOJYYZATKX-UHFFFAOYSA-N
XLogP3.75
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[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 (4,4-difluorocyclohexyl)-[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 175784320) is (4,4-difluorocyclohexyl)-[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 (4,4-difluorocyclohexyl)-[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 (4,4-difluorocyclohexyl)-[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(C1CCC(F)(F)CC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[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 KLBHAOJYYZATKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O2S/c19-13(20)15-25-24-14(29-15)12-6-23-17(30-12)27-8-10-5-11(27)7-26(10)16(28)9-1-3-18(21,22)4-2-9/h6,9-11,13H,1-5,7-8H2.
What are the key properties of (4,4-difluorocyclohexyl)-[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?
(4,4-difluorocyclohexyl)-[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 445.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[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 175784320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).