[3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid

C12H20N4O4S — CID 71786009

IUPAC[3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
SMILESCc1nnsc1C(=O)N1CCOCC1CN(C)C.O=CO
InChIInChI=1S/C11H18N4O2S.CH2O2/c1-8-10(18-13-12-8)11(16)15-4-5-17-7-9(15)6-14(2)3;2-1-3/h9H,4-7H2,1-3H3;1H,(H,2,3)
InChIKeyCEFMQJLGIHIUJO-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.05
Rot. Bonds3

About [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid

[3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid (PubChem CID 71786009) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
PubChem CID71786009
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name[3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid
SMILESCc1nnsc1C(=O)N1CCOCC1CN(C)C.O=CO
InChIInChI=1S/C11H18N4O2S.CH2O2/c1-8-10(18-13-12-8)11(16)15-4-5-17-7-9(15)6-14(2)3;2-1-3/h9H,4-7H2,1-3H3;1H,(H,2,3)
InChIKeyCEFMQJLGIHIUJO-UHFFFAOYSA-N
XLogP-0.05
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
The IUPAC name of [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid (CID 71786009) is [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid.
What is the SMILES notation for [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
The canonical SMILES for [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid is Cc1nnsc1C(=O)N1CCOCC1CN(C)C.O=CO.
What is the InChIKey of [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
The InChIKey is CEFMQJLGIHIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S.CH2O2/c1-8-10(18-13-12-8)11(16)15-4-5-17-7-9(15)6-14(2)3;2-1-3/h9H,4-7H2,1-3H3;1H,(H,2,3).
What are the key properties of [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid?
[3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid has a molecular weight of 316.38 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone;formic acid is sourced from PubChem (CID 71786009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).