4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

C20H27N5O2S — CID 1423527

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-4-18-22-23-20(28-18)21-17(26)7-8-19(27)25-11-9-24(10-12-25)16-13-14(2)5-6-15(16)3/h5-6,13H,4,7-12H2,1-3H3,(H,21,23,26)
InChIKeyJSFLFROYDWNKPD-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.78
Rot. Bonds6

About 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 1423527) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID1423527
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-4-18-22-23-20(28-18)21-17(26)7-8-19(27)25-11-9-24(10-12-25)16-13-14(2)5-6-15(16)3/h5-6,13H,4,7-12H2,1-3H3,(H,21,23,26)
InChIKeyJSFLFROYDWNKPD-UHFFFAOYSA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 1423527) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)s1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is JSFLFROYDWNKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-4-18-22-23-20(28-18)21-17(26)7-8-19(27)25-11-9-24(10-12-25)16-13-14(2)5-6-15(16)3/h5-6,13H,4,7-12H2,1-3H3,(H,21,23,26).
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 401.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 1423527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).