N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide

C21H24N5OS+ — CID 9092458

IUPACN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N5OS/c1-16-20(28-24-23-16)21(27)22-18-7-9-19(10-8-18)26-13-11-25(12-14-26)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,27)/p+1
InChIKeySCNCTOGQEAZEJY-UHFFFAOYSA-O
MW394.52 g/mol
LogP2.00
Rot. Bonds5

About N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 9092458) has the molecular formula C21H24N5OS+ and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID9092458
Molecular FormulaC21H24N5OS+
Molecular Weight394.52 g/mol
Exact Mass394.17
IUPAC NameN-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N5OS/c1-16-20(28-24-23-16)21(27)22-18-7-9-19(10-8-18)26-13-11-25(12-14-26)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,27)/p+1
InChIKeySCNCTOGQEAZEJY-UHFFFAOYSA-O
XLogP2.00
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9163466
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 6984365
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
4-methyl-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]thiadiazole-5-carbohydrazide
CID 8968237
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 7105914
2-benzyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46430563
4-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)thiadiazole-5-carboxamide
CID 122298559
4-methyl-N-[2-(phenylcarbamoyl)-1-benzofuran-3-yl]thiadiazole-5-carboxamide
CID 5306646
2-fluoro-5-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54926713
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 9092458) is N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is SCNCTOGQEAZEJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5OS/c1-16-20(28-24-23-16)21(27)22-18-7-9-19(10-8-18)26-13-11-25(12-14-26)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,27)/p+1.
What are the key properties of N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 9092458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).