4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one

C7H9BrN4OS — CID 64983072

IUPAC4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nnc(Br)s2)CCCN1
InChIInChI=1S/C7H9BrN4OS/c8-6-10-11-7(14-6)12-3-1-2-9-5(13)4-12/h1-4H2,(H,9,13)
InChIKeyKQBUCHPHPGHSET-UHFFFAOYSA-N
MW277.15 g/mol
LogP0.63
Rot. Bonds1

About 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one

4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one (PubChem CID 64983072) has the molecular formula C7H9BrN4OS and a molecular weight of 277.15 g/mol. Its IUPAC name is 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one
PubChem CID64983072
Molecular FormulaC7H9BrN4OS
Molecular Weight277.15 g/mol
Exact Mass275.97
IUPAC Name4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nnc(Br)s2)CCCN1
InChIInChI=1S/C7H9BrN4OS/c8-6-10-11-7(14-6)12-3-1-2-9-5(13)4-12/h1-4H2,(H,9,13)
InChIKeyKQBUCHPHPGHSET-UHFFFAOYSA-N
XLogP0.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one (CID 64983072) is 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one is O=C1CN(c2nnc(Br)s2)CCCN1.
What is the InChIKey of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one?
The InChIKey is KQBUCHPHPGHSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4OS/c8-6-10-11-7(14-6)12-3-1-2-9-5(13)4-12/h1-4H2,(H,9,13).
What are the key properties of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one?
4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one has a molecular weight of 277.15 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 64983072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).