2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

C21H24N5O2S+ — CID 7390121

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-18-9-7-17(8-10-18)26-13-11-25(12-14-26)15-19(27)22-21-24-23-20(29-21)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,22,24,27)/p+1
InChIKeyIWYDFKGZDKBGLD-UHFFFAOYSA-O
MW410.52 g/mol
LogP1.56
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 7390121) has the molecular formula C21H24N5O2S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID7390121
Molecular FormulaC21H24N5O2S+
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H23N5O2S/c1-28-18-9-7-17(8-10-18)26-13-11-25(12-14-26)15-19(27)22-21-24-23-20(29-21)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,22,24,27)/p+1
InChIKeyIWYDFKGZDKBGLD-UHFFFAOYSA-O
XLogP1.56
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7349449
2-(4-phenylpiperazin-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7339731
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 3212837
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4769785
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
ethyl N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]carbamate
CID 8587066

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 7390121) is 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is COc1ccc(N2CC[NH+](CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is IWYDFKGZDKBGLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N5O2S/c1-28-18-9-7-17(8-10-18)26-13-11-25(12-14-26)15-19(27)22-21-24-23-20(29-21)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,22,24,27)/p+1.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 410.52 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 7390121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).