N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide

C16H13BrN4O3S — CID 12881519

IUPACN-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1nnc(-c2cncc(Br)c2)s1
InChIInChI=1S/C16H13BrN4O3S/c1-23-11-4-3-5-12(24-2)13(11)14(22)19-16-21-20-15(25-16)9-6-10(17)8-18-7-9/h3-8H,1-2H3,(H,19,21,22)
InChIKeyMEVPOXFINPSUJK-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.63
Rot. Bonds5

About N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide

N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide (PubChem CID 12881519) has the molecular formula C16H13BrN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
PubChem CID12881519
Molecular FormulaC16H13BrN4O3S
Molecular Weight421.28 g/mol
Exact Mass419.99
IUPAC NameN-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1nnc(-c2cncc(Br)c2)s1
InChIInChI=1S/C16H13BrN4O3S/c1-23-11-4-3-5-12(24-2)13(11)14(22)19-16-21-20-15(25-16)9-6-10(17)8-18-7-9/h3-8H,1-2H3,(H,19,21,22)
InChIKeyMEVPOXFINPSUJK-UHFFFAOYSA-N
XLogP3.63
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(5-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23458626
N-[5-(furan-3-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 12881517
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide
CID 16813829
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,6-dimethoxybenzamide
CID 13239341
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
N-[5-(1,3-benzoxazol-2-yl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23458648
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 777660
1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1388900
1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1385010
4-bromo-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55824791
2,6-dimethoxy-N-[5-(2-methyl-1-methylsulfanylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 13234326
2,6-dimethoxy-N-[5-(2-methylsulfanylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 13239351

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide (CID 12881519) is N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1nnc(-c2cncc(Br)c2)s1.
What is the InChIKey of N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
The InChIKey is MEVPOXFINPSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O3S/c1-23-11-4-3-5-12(24-2)13(11)14(22)19-16-21-20-15(25-16)9-6-10(17)8-18-7-9/h3-8H,1-2H3,(H,19,21,22).
What are the key properties of N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide?
N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide has a molecular weight of 421.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 12881519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).