[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone

C21H25N5O2S — CID 86940940

IUPAC[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4noc(C)n4)CC3)s2)cc1
InChIInChI=1S/C21H25N5O2S/c1-4-16-5-7-17(8-6-16)20-22-14(2)19(29-20)21(27)26-11-9-25(10-12-26)13-18-23-15(3)28-24-18/h5-8H,4,9-13H2,1-3H3
InChIKeyBFMAVHQAJJAMFS-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.33
Rot. Bonds5

About [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone

[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 86940940) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID86940940
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4noc(C)n4)CC3)s2)cc1
InChIInChI=1S/C21H25N5O2S/c1-4-16-5-7-17(8-6-16)20-22-14(2)19(29-20)21(27)26-11-9-25(10-12-26)13-18-23-15(3)28-24-18/h5-8H,4,9-13H2,1-3H3
InChIKeyBFMAVHQAJJAMFS-UHFFFAOYSA-N
XLogP3.33
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone (CID 86940940) is [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone is CCc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4noc(C)n4)CC3)s2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is BFMAVHQAJJAMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-16-5-7-17(8-6-16)20-22-14(2)19(29-20)21(27)26-11-9-25(10-12-26)13-18-23-15(3)28-24-18/h5-8H,4,9-13H2,1-3H3.
What are the key properties of [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone?
[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 411.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 86940940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).