3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid

C18H15ClN4O4S — CID 155323788

IUPAC3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Sc2nnc(-c3nnc(-c4ccc(C5CC5)cc4Cl)o3)o2)C1
InChIInChI=1S/C18H15ClN4O4S/c19-13-7-9(8-1-2-8)3-4-12(13)14-20-21-15(26-14)16-22-23-18(27-16)28-11-5-10(6-11)17(24)25/h3-4,7-8,10-11H,1-2,5-6H2,(H,24,25)
InChIKeyPKDHWIBYBZSWFF-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.27
Rot. Bonds6

About 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid

3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 155323788) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID155323788
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Sc2nnc(-c3nnc(-c4ccc(C5CC5)cc4Cl)o3)o2)C1
InChIInChI=1S/C18H15ClN4O4S/c19-13-7-9(8-1-2-8)3-4-12(13)14-20-21-15(26-14)16-22-23-18(27-16)28-11-5-10(6-11)17(24)25/h3-4,7-8,10-11H,1-2,5-6H2,(H,24,25)
InChIKeyPKDHWIBYBZSWFF-UHFFFAOYSA-N
XLogP4.27
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid (CID 155323788) is 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Sc2nnc(-c3nnc(-c4ccc(C5CC5)cc4Cl)o3)o2)C1.
What is the InChIKey of 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is PKDHWIBYBZSWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c19-13-7-9(8-1-2-8)3-4-12(13)14-20-21-15(26-14)16-22-23-18(27-16)28-11-5-10(6-11)17(24)25/h3-4,7-8,10-11H,1-2,5-6H2,(H,24,25).
What are the key properties of 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid?
3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 418.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155323788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).