N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C12H13N3O3S2 — CID 2532477

IUPACN-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nncs2)cc1OC
InChIInChI=1S/C12H13N3O3S2/c1-17-9-4-3-8(5-10(9)18-2)14-11(16)6-19-12-15-13-7-20-12/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyMKXQQYHORBDUBF-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.29
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 2532477) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID2532477
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nncs2)cc1OC
InChIInChI=1S/C12H13N3O3S2/c1-17-9-4-3-8(5-10(9)18-2)14-11(16)6-19-12-15-13-7-20-12/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyMKXQQYHORBDUBF-UHFFFAOYSA-N
XLogP2.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 2532477) is N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is COc1ccc(NC(=O)CSc2nncs2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is MKXQQYHORBDUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-17-9-4-3-8(5-10(9)18-2)14-11(16)6-19-12-15-13-7-20-12/h3-5,7H,6H2,1-2H3,(H,14,16).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 311.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 2532477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).