[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone

C15H17IN4OS — CID 133333033

IUPAC[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone
SMILESCCc1nsc(N2CCN(C(=O)c3ccccc3I)CC2)n1
InChIInChI=1S/C15H17IN4OS/c1-2-13-17-15(22-18-13)20-9-7-19(8-10-20)14(21)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3
InChIKeyZLKVWPQBOSSMFA-UHFFFAOYSA-N
MW428.30 g/mol
LogP2.67
Rot. Bonds3

About [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone (PubChem CID 133333033) has the molecular formula C15H17IN4OS and a molecular weight of 428.30 g/mol. Its IUPAC name is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone
PubChem CID133333033
Molecular FormulaC15H17IN4OS
Molecular Weight428.30 g/mol
Exact Mass428.02
IUPAC Name[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone
SMILESCCc1nsc(N2CCN(C(=O)c3ccccc3I)CC2)n1
InChIInChI=1S/C15H17IN4OS/c1-2-13-17-15(22-18-13)20-9-7-19(8-10-20)14(21)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3
InChIKeyZLKVWPQBOSSMFA-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133328573
(2-aminophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119947337
1-benzofuran-3-yl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 136528844
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 133333010
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
(4-bromophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332965
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 133332975
(2-hydroxyphenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 71980627
3-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 119893652
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41027410

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The IUPAC name of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone (CID 133333033) is [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone.
What is the SMILES notation for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The canonical SMILES for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone is CCc1nsc(N2CCN(C(=O)c3ccccc3I)CC2)n1.
What is the InChIKey of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
The InChIKey is ZLKVWPQBOSSMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4OS/c1-2-13-17-15(22-18-13)20-9-7-19(8-10-20)14(21)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3.
What are the key properties of [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone?
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone has a molecular weight of 428.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-iodophenyl)methanone is sourced from PubChem (CID 133333033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).