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

C18H25N5O4S3 — CID 42976752

IUPAC2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1
InChIInChI=1S/C18H25N5O4S3/c1-14-3-5-15(6-4-14)30(25,26)23-10-8-22(9-11-23)16(24)13-28-18-21-20-17(29-18)19-7-12-27-2/h3-6H,7-13H2,1-2H3,(H,19,20)
InChIKeyGIRHDDWPBZMMGN-UHFFFAOYSA-N
MW471.63 g/mol
LogP1.53
Rot. Bonds9

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

2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 42976752) has the molecular formula C18H25N5O4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID42976752
Molecular FormulaC18H25N5O4S3
Molecular Weight471.63 g/mol
Exact Mass471.11
IUPAC Name2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCOCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1
InChIInChI=1S/C18H25N5O4S3/c1-14-3-5-15(6-4-14)30(25,26)23-10-8-22(9-11-23)16(24)13-28-18-21-20-17(29-18)19-7-12-27-2/h3-6H,7-13H2,1-2H3,(H,19,20)
InChIKeyGIRHDDWPBZMMGN-UHFFFAOYSA-N
XLogP1.53
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55469732
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2471499
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27880938
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2466930
[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 134085428
4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 171989597
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 7485153
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2588039
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 55401943

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 42976752) is 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1.
What is the InChIKey of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is GIRHDDWPBZMMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S3/c1-14-3-5-15(6-4-14)30(25,26)23-10-8-22(9-11-23)16(24)13-28-18-21-20-17(29-18)19-7-12-27-2/h3-6H,7-13H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 471.63 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 42976752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).