N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C11H19N4O2S2+ — CID 7436596

IUPACN-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC[NH+]2CCOCC2)s1
InChIInChI=1S/C11H18N4O2S2/c1-2-9(16)12-10-13-14-11(19-10)18-8-5-15-3-6-17-7-4-15/h2-8H2,1H3,(H,12,13,16)/p+1
InChIKeyAQTOLIYBBICMCD-UHFFFAOYSA-O
MW303.43 g/mol
LogP-0.11
Rot. Bonds6

About N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 7436596) has the molecular formula C11H19N4O2S2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID7436596
Molecular FormulaC11H19N4O2S2+
Molecular Weight303.43 g/mol
Exact Mass303.09
IUPAC NameN-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC[NH+]2CCOCC2)s1
InChIInChI=1S/C11H18N4O2S2/c1-2-9(16)12-10-13-14-11(19-10)18-8-5-15-3-6-17-7-4-15/h2-8H2,1H3,(H,12,13,16)/p+1
InChIKeyAQTOLIYBBICMCD-UHFFFAOYSA-O
XLogP-0.11
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 7436596) is N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC[NH+]2CCOCC2)s1.
What is the InChIKey of N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is AQTOLIYBBICMCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N4O2S2/c1-2-9(16)12-10-13-14-11(19-10)18-8-5-15-3-6-17-7-4-15/h2-8H2,1H3,(H,12,13,16)/p+1.
What are the key properties of N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 303.43 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 7436596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).