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

C21H23N5O2S — CID 645044

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(N2CCN(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)
InChIKeyIWYDFKGZDKBGLD-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.97
Rot. Bonds6

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

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 645044) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID645044
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(N2CCN(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)
InChIKeyIWYDFKGZDKBGLD-UHFFFAOYSA-N
XLogP2.97
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 645044) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is COc1ccc(N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is IWYDFKGZDKBGLD-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 409.52 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 645044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).