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

C15H24N4O3S3 — CID 9376525

IUPAC2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCCCC(=O)N2CCOCC2)s1
InChIInChI=1S/C15H24N4O3S3/c1-2-5-16-12(20)11-24-15-18-17-14(25-15)23-10-3-4-13(21)19-6-8-22-9-7-19/h2-11H2,1H3,(H,16,20)
InChIKeyFMBYPNSJFFWPFJ-UHFFFAOYSA-N
MW404.58 g/mol
LogP1.89
Rot. Bonds10

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

2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 9376525) has the molecular formula C15H24N4O3S3 and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID9376525
Molecular FormulaC15H24N4O3S3
Molecular Weight404.58 g/mol
Exact Mass404.10
IUPAC Name2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCCCC(=O)N2CCOCC2)s1
InChIInChI=1S/C15H24N4O3S3/c1-2-5-16-12(20)11-24-15-18-17-14(25-15)23-10-3-4-13(21)19-6-8-22-9-7-19/h2-11H2,1H3,(H,16,20)
InChIKeyFMBYPNSJFFWPFJ-UHFFFAOYSA-N
XLogP1.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 9376525) is 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCCCC(=O)N2CCOCC2)s1.
What is the InChIKey of 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is FMBYPNSJFFWPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S3/c1-2-5-16-12(20)11-24-15-18-17-14(25-15)23-10-3-4-13(21)19-6-8-22-9-7-19/h2-11H2,1H3,(H,16,20).
What are the key properties of 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 404.58 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-morpholin-4-yl-4-oxobutyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 9376525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).