2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C18H25N5O2S2 — CID 55469732

IUPAC2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOCCNc1nnc(SCC(=O)N2CCN(c3cccc(C)c3)CC2)s1
InChIInChI=1S/C18H25N5O2S2/c1-14-4-3-5-15(12-14)22-7-9-23(10-8-22)16(24)13-26-18-21-20-17(27-18)19-6-11-25-2/h3-5,12H,6-11,13H2,1-2H3,(H,19,20)
InChIKeyDTYAQCLRPNNHOJ-UHFFFAOYSA-N
MW407.57 g/mol
LogP2.35
Rot. Bonds8

About 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 55469732) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID55469732
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOCCNc1nnc(SCC(=O)N2CCN(c3cccc(C)c3)CC2)s1
InChIInChI=1S/C18H25N5O2S2/c1-14-4-3-5-15(12-14)22-7-9-23(10-8-22)16(24)13-26-18-21-20-17(27-18)19-6-11-25-2/h3-5,12H,6-11,13H2,1-2H3,(H,19,20)
InChIKeyDTYAQCLRPNNHOJ-UHFFFAOYSA-N
XLogP2.35
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42976752
N-(2-methoxyethyl)-2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108959490
N-(2-methoxyethyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108505043
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27764868
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4819732
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679685
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylethanone
CID 50835964
N-(3-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7965254
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 55469732) is 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is COCCNc1nnc(SCC(=O)N2CCN(c3cccc(C)c3)CC2)s1.
What is the InChIKey of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is DTYAQCLRPNNHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-14-4-3-5-15(12-14)22-7-9-23(10-8-22)16(24)13-26-18-21-20-17(27-18)19-6-11-25-2/h3-5,12H,6-11,13H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 407.57 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55469732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).