3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide

C18H20N8O2S — CID 119099440

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide
SMILESCc1cc(C)n(CCC(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1
InChIInChI=1S/C18H20N8O2S/c1-12-10-13(2)26(22-12)7-5-16(27)19-6-8-25-11-14(21-24-25)18-20-17(23-28-18)15-4-3-9-29-15/h3-4,9-11H,5-8H2,1-2H3,(H,19,27)
InChIKeyFDOHCFDAPVNXFC-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.08
Rot. Bonds8

About 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide

3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide (PubChem CID 119099440) has the molecular formula C18H20N8O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide
PubChem CID119099440
Molecular FormulaC18H20N8O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide
SMILESCc1cc(C)n(CCC(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1
InChIInChI=1S/C18H20N8O2S/c1-12-10-13(2)26(22-12)7-5-16(27)19-6-8-25-11-14(21-24-25)18-20-17(23-28-18)15-4-3-9-29-15/h3-4,9-11H,5-8H2,1-2H3,(H,19,27)
InChIKeyFDOHCFDAPVNXFC-UHFFFAOYSA-N
XLogP2.08
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide (CID 119099440) is 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide is Cc1cc(C)n(CCC(=O)NCCn2cc(-c3nc(-c4cccs4)no3)nn2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide?
The InChIKey is FDOHCFDAPVNXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S/c1-12-10-13(2)26(22-12)7-5-16(27)19-6-8-25-11-14(21-24-25)18-20-17(23-28-18)15-4-3-9-29-15/h3-4,9-11H,5-8H2,1-2H3,(H,19,27).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide has a molecular weight of 412.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]ethyl]propanamide is sourced from PubChem (CID 119099440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).