3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole

C15H19F2N3OS — CID 126806851

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(Cc2noc(C3CCC(F)(F)C3)n2)cs1
InChIInChI=1S/C15H19F2N3OS/c1-14(2,3)13-18-10(8-22-13)6-11-19-12(21-20-11)9-4-5-15(16,17)7-9/h8-9H,4-7H2,1-3H3
InChIKeyCKVFNIFUJZDGBP-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.32
Rot. Bonds3

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole (PubChem CID 126806851) has the molecular formula C15H19F2N3OS and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole
PubChem CID126806851
Molecular FormulaC15H19F2N3OS
Molecular Weight327.40 g/mol
Exact Mass327.12
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(Cc2noc(C3CCC(F)(F)C3)n2)cs1
InChIInChI=1S/C15H19F2N3OS/c1-14(2,3)13-18-10(8-22-13)6-11-19-12(21-20-11)9-4-5-15(16,17)7-9/h8-9H,4-7H2,1-3H3
InChIKeyCKVFNIFUJZDGBP-UHFFFAOYSA-N
XLogP4.32
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole (CID 126806851) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole is CC(C)(C)c1nc(Cc2noc(C3CCC(F)(F)C3)n2)cs1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole?
The InChIKey is CKVFNIFUJZDGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3OS/c1-14(2,3)13-18-10(8-22-13)6-11-19-12(21-20-11)9-4-5-15(16,17)7-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole has a molecular weight of 327.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-(3,3-difluorocyclopentyl)-1,2,4-oxadiazole is sourced from PubChem (CID 126806851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).