2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C16H20BrN3OS — CID 603319

IUPAC2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCC(CC)c1nnc(NC(=O)c2ccccc2Br)s1
InChIInChI=1S/C16H20BrN3OS/c1-3-5-8-11(4-2)15-19-20-16(22-15)18-14(21)12-9-6-7-10-13(12)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,20,21)
InChIKeyYDTWEBPJHZBBBU-UHFFFAOYSA-N
MW382.33 g/mol
LogP5.24
Rot. Bonds7

About 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 603319) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID603319
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCC(CC)c1nnc(NC(=O)c2ccccc2Br)s1
InChIInChI=1S/C16H20BrN3OS/c1-3-5-8-11(4-2)15-19-20-16(22-15)18-14(21)12-9-6-7-10-13(12)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,20,21)
InChIKeyYDTWEBPJHZBBBU-UHFFFAOYSA-N
XLogP5.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 603319) is 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCCCC(CC)c1nnc(NC(=O)c2ccccc2Br)s1.
What is the InChIKey of 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is YDTWEBPJHZBBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c1-3-5-8-11(4-2)15-19-20-16(22-15)18-14(21)12-9-6-7-10-13(12)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,18,20,21).
What are the key properties of 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 382.33 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).