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

C13H23N4O2S3+ — CID 9376533

IUPAC2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC[NH+]2CCOCC2)s1
InChIInChI=1S/C13H22N4O2S3/c1-2-3-14-11(18)10-21-13-16-15-12(22-13)20-9-6-17-4-7-19-8-5-17/h2-10H2,1H3,(H,14,18)/p+1
InChIKeyXGUZWEMMKUKMJL-UHFFFAOYSA-O
MW363.55 g/mol
LogP0.16
Rot. Bonds9

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

2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 9376533) has the molecular formula C13H23N4O2S3+ and a molecular weight of 363.55 g/mol. Its IUPAC name is 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID9376533
Molecular FormulaC13H23N4O2S3+
Molecular Weight363.55 g/mol
Exact Mass363.10
IUPAC Name2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCC[NH+]2CCOCC2)s1
InChIInChI=1S/C13H22N4O2S3/c1-2-3-14-11(18)10-21-13-16-15-12(22-13)20-9-6-17-4-7-19-8-5-17/h2-10H2,1H3,(H,14,18)/p+1
InChIKeyXGUZWEMMKUKMJL-UHFFFAOYSA-O
XLogP0.16
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 9376533) is 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCC[NH+]2CCOCC2)s1.
What is the InChIKey of 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is XGUZWEMMKUKMJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22N4O2S3/c1-2-3-14-11(18)10-21-13-16-15-12(22-13)20-9-6-17-4-7-19-8-5-17/h2-10H2,1H3,(H,14,18)/p+1.
What are the key properties of 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 363.55 g/mol, XLogP of 0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 9376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).