[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone

C9H12BrN3O2S — CID 81212069

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1cnns1
InChIInChI=1S/C9H12BrN3O2S/c1-6-5-15-7(2-10)4-13(6)9(14)8-3-11-12-16-8/h3,6-7H,2,4-5H2,1H3
InChIKeyZREAXJZONVMMPS-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.16
Rot. Bonds2

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone (PubChem CID 81212069) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone
PubChem CID81212069
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1cnns1
InChIInChI=1S/C9H12BrN3O2S/c1-6-5-15-7(2-10)4-13(6)9(14)8-3-11-12-16-8/h3,6-7H,2,4-5H2,1H3
InChIKeyZREAXJZONVMMPS-UHFFFAOYSA-N
XLogP1.16
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone (CID 81212069) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone is CC1COC(CBr)CN1C(=O)c1cnns1.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone?
The InChIKey is ZREAXJZONVMMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-6-5-15-7(2-10)4-13(6)9(14)8-3-11-12-16-8/h3,6-7H,2,4-5H2,1H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone has a molecular weight of 306.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(thiadiazol-5-yl)methanone is sourced from PubChem (CID 81212069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).