2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid

C12H20N4O3S2 — CID 43632009

IUPAC2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid
SMILESCCCSc1nsc(NC(=O)CNC(CCC)C(=O)O)n1
InChIInChI=1S/C12H20N4O3S2/c1-3-5-8(10(18)19)13-7-9(17)14-11-15-12(16-21-11)20-6-4-2/h8,13H,3-7H2,1-2H3,(H,18,19)(H,14,15,16,17)
InChIKeyBMXUUQSGPKHPNG-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.82
Rot. Bonds10

About 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid

2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid (PubChem CID 43632009) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid
PubChem CID43632009
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid
SMILESCCCSc1nsc(NC(=O)CNC(CCC)C(=O)O)n1
InChIInChI=1S/C12H20N4O3S2/c1-3-5-8(10(18)19)13-7-9(17)14-11-15-12(16-21-11)20-6-4-2/h8,13H,3-7H2,1-2H3,(H,18,19)(H,14,15,16,17)
InChIKeyBMXUUQSGPKHPNG-UHFFFAOYSA-N
XLogP1.82
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid (CID 43632009) is 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid is CCCSc1nsc(NC(=O)CNC(CCC)C(=O)O)n1.
What is the InChIKey of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid?
The InChIKey is BMXUUQSGPKHPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-3-5-8(10(18)19)13-7-9(17)14-11-15-12(16-21-11)20-6-4-2/h8,13H,3-7H2,1-2H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid?
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 43632009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).