3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

C15H18BrN3O4S — CID 1406351

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCc1nnc(NC(=O)CCc2cc(OC)c(OC)cc2Br)s1
InChIInChI=1S/C15H18BrN3O4S/c1-21-8-14-18-19-15(24-14)17-13(20)5-4-9-6-11(22-2)12(23-3)7-10(9)16/h6-7H,4-5,8H2,1-3H3,(H,17,19,20)
InChIKeyKZBHDSZFQJDQMK-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.04
Rot. Bonds8

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 1406351) has the molecular formula C15H18BrN3O4S and a molecular weight of 416.30 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID1406351
Molecular FormulaC15H18BrN3O4S
Molecular Weight416.30 g/mol
Exact Mass415.02
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCc1nnc(NC(=O)CCc2cc(OC)c(OC)cc2Br)s1
InChIInChI=1S/C15H18BrN3O4S/c1-21-8-14-18-19-15(24-14)17-13(20)5-4-9-6-11(22-2)12(23-3)7-10(9)16/h6-7H,4-5,8H2,1-3H3,(H,17,19,20)
InChIKeyKZBHDSZFQJDQMK-UHFFFAOYSA-N
XLogP3.04
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 1406350
3-(4-ethoxy-3-methoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19221873
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
3-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19226109
2-(2-bromo-4,5-dimethoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18198012
2-(2-bromo-4,5-diethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9192636
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90165478
2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178715

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 1406351) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide is COCc1nnc(NC(=O)CCc2cc(OC)c(OC)cc2Br)s1.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is KZBHDSZFQJDQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4S/c1-21-8-14-18-19-15(24-14)17-13(20)5-4-9-6-11(22-2)12(23-3)7-10(9)16/h6-7H,4-5,8H2,1-3H3,(H,17,19,20).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 416.30 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 1406351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).