formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone

C13H22N4O5S — CID 71786011

IUPACformic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCOCC1CN(C)CCO.O=CO
InChIInChI=1S/C12H20N4O3S.CH2O2/c1-9-11(20-14-13-9)12(18)16-4-6-19-8-10(16)7-15(2)3-5-17;2-1-3/h10,17H,3-8H2,1-2H3;1H,(H,2,3)
InChIKeyJYCMGKRIKMBKAU-UHFFFAOYSA-N
MW346.41 g/mol
LogP-0.69
Rot. Bonds5

About formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone

formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 71786011) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Nameformic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID71786011
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Nameformic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCOCC1CN(C)CCO.O=CO
InChIInChI=1S/C12H20N4O3S.CH2O2/c1-9-11(20-14-13-9)12(18)16-4-6-19-8-10(16)7-15(2)3-5-17;2-1-3/h10,17H,3-8H2,1-2H3;1H,(H,2,3)
InChIKeyJYCMGKRIKMBKAU-UHFFFAOYSA-N
XLogP-0.69
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone (CID 71786011) is formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCOCC1CN(C)CCO.O=CO.
What is the InChIKey of formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is JYCMGKRIKMBKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S.CH2O2/c1-9-11(20-14-13-9)12(18)16-4-6-19-8-10(16)7-15(2)3-5-17;2-1-3/h10,17H,3-8H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone?
formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 346.41 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 71786011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).