2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide

C21H22N6O2S — CID 56528740

IUPAC2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
SMILESCCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nc(C)nc1-c1ccccc1
InChIInChI=1S/C21H22N6O2S/c1-3-11-26(13-18-23-24-21(29-18)17-10-7-12-30-17)19(28)14-27-20(22-15(2)25-27)16-8-5-4-6-9-16/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyICSMXBCUTLGAPX-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.80
Rot. Bonds8

About 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide

2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide (PubChem CID 56528740) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
PubChem CID56528740
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
SMILESCCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nc(C)nc1-c1ccccc1
InChIInChI=1S/C21H22N6O2S/c1-3-11-26(13-18-23-24-21(29-18)17-10-7-12-30-17)19(28)14-27-20(22-15(2)25-27)16-8-5-4-6-9-16/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyICSMXBCUTLGAPX-UHFFFAOYSA-N
XLogP3.80
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 43037169
2-(4-acetylpiperazin-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 55410072
N-propyl-2-quinolin-2-ylsulfanyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 27874379
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-methylbenzoate
CID 9202493
2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 92786992
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,3-diphenylpropanoate
CID 16564460
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 51318146
2-(2-methoxyphenyl)sulfanyl-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 60594041
2-(2-methylmorpholin-4-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 134055238
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate
CID 9229154
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate
CID 9018174
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-methylfuran-3-carboxylate
CID 8649006

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide (CID 56528740) is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nc(C)nc1-c1ccccc1.
What is the InChIKey of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide?
The InChIKey is ICSMXBCUTLGAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-3-11-26(13-18-23-24-21(29-18)17-10-7-12-30-17)19(28)14-27-20(22-15(2)25-27)16-8-5-4-6-9-16/h4-10,12H,3,11,13-14H2,1-2H3.
What are the key properties of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide?
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-propyl-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56528740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).