2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone

C17H20N4O4S — CID 110253410

IUPAC2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone
SMILESCC1(C(=O)N2CCOCC2)CN(C(=O)c2ccc3nsnc3c2)CCO1
InChIInChI=1S/C17H20N4O4S/c1-17(16(23)20-4-7-24-8-5-20)11-21(6-9-25-17)15(22)12-2-3-13-14(10-12)19-26-18-13/h2-3,10H,4-9,11H2,1H3
InChIKeyUXFRFISSQRWAAS-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.78
Rot. Bonds2

About 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone

2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone (PubChem CID 110253410) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone
PubChem CID110253410
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone
SMILESCC1(C(=O)N2CCOCC2)CN(C(=O)c2ccc3nsnc3c2)CCO1
InChIInChI=1S/C17H20N4O4S/c1-17(16(23)20-4-7-24-8-5-20)11-21(6-9-25-17)15(22)12-2-3-13-14(10-12)19-26-18-13/h2-3,10H,4-9,11H2,1H3
InChIKeyUXFRFISSQRWAAS-UHFFFAOYSA-N
XLogP0.78
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone (CID 110253410) is 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone is CC1(C(=O)N2CCOCC2)CN(C(=O)c2ccc3nsnc3c2)CCO1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone?
The InChIKey is UXFRFISSQRWAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-17(16(23)20-4-7-24-8-5-20)11-21(6-9-25-17)15(22)12-2-3-13-14(10-12)19-26-18-13/h2-3,10H,4-9,11H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone has a molecular weight of 376.44 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone is sourced from PubChem (CID 110253410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).