5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide

C24H28N6O2S — CID 46353979

IUPAC5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C24H28N6O2S/c31-21(23-27-28-24(33-23)22(32)26-20-10-5-2-6-11-20)25-12-7-13-29-14-16-30(17-15-29)18-19-8-3-1-4-9-19/h1-6,8-11H,7,12-18H2,(H,25,31)(H,26,32)
InChIKeyFTMMXGIJINDQSQ-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.73
Rot. Bonds9

About 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide

5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353979) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353979
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C24H28N6O2S/c31-21(23-27-28-24(33-23)22(32)26-20-10-5-2-6-11-20)25-12-7-13-29-14-16-30(17-15-29)18-19-8-3-1-4-9-19/h1-6,8-11H,7,12-18H2,(H,25,31)(H,26,32)
InChIKeyFTMMXGIJINDQSQ-UHFFFAOYSA-N
XLogP2.73
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-(2-morpholin-4-ylethyl)-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353960
2-N-phenyl-5-N-(2-phenylethyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353949
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354460
5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976
5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353919
N-[3-(4-benzylpiperazin-1-yl)propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010295
2-N-(3-chlorophenyl)-5-N-(3-phenylpropyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353792
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 46447531

Frequently Asked Questions

What is the IUPAC name of 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353979) is 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nnc(C(=O)Nc2ccccc2)s1.
What is the InChIKey of 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is FTMMXGIJINDQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c31-21(23-27-28-24(33-23)22(32)26-20-10-5-2-6-11-20)25-12-7-13-29-14-16-30(17-15-29)18-19-8-3-1-4-9-19/h1-6,8-11H,7,12-18H2,(H,25,31)(H,26,32).
What are the key properties of 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 464.60 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).