4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C20H27N5O2S — CID 663598

IUPAC4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-15(2)19-22-23-20(28-19)21-17(26)8-9-18(27)25-12-10-24(11-13-25)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,23,26)
InChIKeyPQSOPPMWZBJIIE-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.72
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 663598) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID663598
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C20H27N5O2S/c1-15(2)19-22-23-20(28-19)21-17(26)8-9-18(27)25-12-10-24(11-13-25)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,23,26)
InChIKeyPQSOPPMWZBJIIE-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6468720
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6471275
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497453
N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16188869
1-benzyl-N-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24818097
N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 946556
N-(2-chlorobenzyl)-N'-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 1398193
N-Benzyl-N'-(5-cyclohexyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1399783
4-[4-(4-chlorobenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 4036170
1-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46907692
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 664649

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 663598) is 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is PQSOPPMWZBJIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-15(2)19-22-23-20(28-19)21-17(26)8-9-18(27)25-12-10-24(11-13-25)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,23,26).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 401.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 663598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).