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

C15H19N3O4S2 — CID 7965296

IUPAC1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H19N3O4S2/c1-20-7-6-16-14-17-18-15(24-14)23-9-11(19)10-4-5-12(21-2)13(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyAAZDUEFDVVQANT-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.59
Rot. Bonds10

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

1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7965296) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7965296
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H19N3O4S2/c1-20-7-6-16-14-17-18-15(24-14)23-9-11(19)10-4-5-12(21-2)13(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyAAZDUEFDVVQANT-UHFFFAOYSA-N
XLogP2.59
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.59
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-(2,4,5-trimethylphenyl)ethanone
CID 4819732
1-(3,4-dimethoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829944
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24523549
N-(4-acetylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969830
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24562894
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965216
1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829954
1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27065329
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829963
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7965296) is 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COCCNc1nnc(SCC(=O)c2ccc(OC)c(OC)c2)s1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is AAZDUEFDVVQANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-20-7-6-16-14-17-18-15(24-14)23-9-11(19)10-4-5-12(21-2)13(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7965296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).