5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one

C9H9BrN4OS — CID 80608537

IUPAC5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
SMILESCNc1nnc(Cn2cc(Br)ccc2=O)s1
InChIInChI=1S/C9H9BrN4OS/c1-11-9-13-12-7(16-9)5-14-4-6(10)2-3-8(14)15/h2-4H,5H2,1H3,(H,11,13)
InChIKeyZSHHKIIOTMTCJR-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.55
Rot. Bonds3

About 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one

5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one (PubChem CID 80608537) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
PubChem CID80608537
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one
SMILESCNc1nnc(Cn2cc(Br)ccc2=O)s1
InChIInChI=1S/C9H9BrN4OS/c1-11-9-13-12-7(16-9)5-14-4-6(10)2-3-8(14)15/h2-4H,5H2,1H3,(H,11,13)
InChIKeyZSHHKIIOTMTCJR-UHFFFAOYSA-N
XLogP1.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one (CID 80608537) is 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one is CNc1nnc(Cn2cc(Br)ccc2=O)s1.
What is the InChIKey of 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
The InChIKey is ZSHHKIIOTMTCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c1-11-9-13-12-7(16-9)5-14-4-6(10)2-3-8(14)15/h2-4H,5H2,1H3,(H,11,13).
What are the key properties of 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one?
5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one has a molecular weight of 301.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyridin-2-one is sourced from PubChem (CID 80608537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).