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

C22H31N5O2S — CID 1400972

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)c1
InChIInChI=1S/C22H31N5O2S/c1-15(2)13-20-24-25-22(30-20)23-19(28)7-8-21(29)27-11-9-26(10-12-27)18-14-16(3)5-6-17(18)4/h5-6,14-15H,7-13H2,1-4H3,(H,23,25,28)
InChIKeyOZKDHXOZLVBMGH-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.42
Rot. Bonds7

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

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (PubChem CID 1400972) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
PubChem CID1400972
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)c1
InChIInChI=1S/C22H31N5O2S/c1-15(2)13-20-24-25-22(30-20)23-19(28)7-8-21(29)27-11-9-26(10-12-27)18-14-16(3)5-6-17(18)4/h5-6,14-15H,7-13H2,1-4H3,(H,23,25,28)
InChIKeyOZKDHXOZLVBMGH-UHFFFAOYSA-N
XLogP3.42
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.42
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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide (CID 1400972) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
The InChIKey is OZKDHXOZLVBMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-15(2)13-20-24-25-22(30-20)23-19(28)7-8-21(29)27-11-9-26(10-12-27)18-14-16(3)5-6-17(18)4/h5-6,14-15H,7-13H2,1-4H3,(H,23,25,28).
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide has a molecular weight of 429.59 g/mol, XLogP of 3.42, 7 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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 1400972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).