2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C15H19N3O4S2 — CID 3158281

IUPAC2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H19N3O4S2/c1-20-6-7-23-15-18-17-14(24-15)16-13(19)9-10-4-5-11(21-2)12(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17,19)
InChIKeyMSBPGCLLNBNKLV-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.47
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3158281) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3158281
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C15H19N3O4S2/c1-20-6-7-23-15-18-17-14(24-15)16-13(19)9-10-4-5-11(21-2)12(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17,19)
InChIKeyMSBPGCLLNBNKLV-UHFFFAOYSA-N
XLogP2.47
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8438747
Ethyl 2-((5-(benzo[d][1,3]dioxole-5-carboxamido)-1,3,4-thiadiazol-2-yl)thio)propanoate
CID 16194842
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 2165971
N-[5-(2-Methoxy-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-2-(2-methoxy-phenyl)-acetamide
CID 644551
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 673545
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 1091318
N-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800113
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 7688623
Ethyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8066052
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 8438809
2-(3,4-dimethoxyphenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7096096

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 3158281) is 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is COCCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MSBPGCLLNBNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-20-6-7-23-15-18-17-14(24-15)16-13(19)9-10-4-5-11(21-2)12(8-10)22-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17,19).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3158281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).