N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride

C17H22ClN5O2S2 — CID 171151142

IUPACN-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1.Cl
InChIInChI=1S/C17H21N5O2S2.ClH/c1-13(23)18-16-19-20-17(26-16)25-12-15(24)22-9-7-21(8-10-22)11-14-5-3-2-4-6-14;/h2-6H,7-12H2,1H3,(H,18,19,23);1H
InChIKeyHQEHUYGCMUYFEK-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.35
Rot. Bonds6

About N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride

N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride (PubChem CID 171151142) has the molecular formula C17H22ClN5O2S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
PubChem CID171151142
Molecular FormulaC17H22ClN5O2S2
Molecular Weight427.98 g/mol
Exact Mass427.09
IUPAC NameN-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1.Cl
InChIInChI=1S/C17H21N5O2S2.ClH/c1-13(23)18-16-19-20-17(26-16)25-12-15(24)22-9-7-21(8-10-22)11-14-5-3-2-4-6-14;/h2-6H,7-12H2,1H3,(H,18,19,23);1H
InChIKeyHQEHUYGCMUYFEK-UHFFFAOYSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476648
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679678
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679685
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 46560091
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
(E)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1313320
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9379648
1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
CID 9379248
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9476620
N-[5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 3990328

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
The IUPAC name of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride (CID 171151142) is N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride is CC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1.Cl.
What is the InChIKey of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
The InChIKey is HQEHUYGCMUYFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2.ClH/c1-13(23)18-16-19-20-17(26-16)25-12-15(24)22-9-7-21(8-10-22)11-14-5-3-2-4-6-14;/h2-6H,7-12H2,1H3,(H,18,19,23);1H.
What are the key properties of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride?
N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 171151142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).