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

C12H20N4O3S2 — CID 61010943

IUPAC3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CN(CC)CCC(=O)O)n1
InChIInChI=1S/C12H20N4O3S2/c1-3-7-20-12-14-11(21-15-12)13-9(17)8-16(4-2)6-5-10(18)19/h3-8H2,1-2H3,(H,18,19)(H,13,14,15,17)
InChIKeyBAHLTJHCMJKZJD-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.78
Rot. Bonds10

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

3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (PubChem CID 61010943) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
PubChem CID61010943
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC Name3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
SMILESCCCSc1nsc(NC(=O)CN(CC)CCC(=O)O)n1
InChIInChI=1S/C12H20N4O3S2/c1-3-7-20-12-14-11(21-15-12)13-9(17)8-16(4-2)6-5-10(18)19/h3-8H2,1-2H3,(H,18,19)(H,13,14,15,17)
InChIKeyBAHLTJHCMJKZJD-UHFFFAOYSA-N
XLogP1.78
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
CID 43466001
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid
CID 60839634
(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 130612870
3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
CID 105354041
2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 81227681
2-(3-hydroxyazetidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 63282354
3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122086964
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 103577112
2-(4-formyltriazol-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 66214373
2-(2-methylpiperazin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 62672812
2-(2,2-dimethylpiperazin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 65463198
2-[2-(hydroxymethyl)piperidin-1-yl]-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 62021174

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid (CID 61010943) is 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is CCCSc1nsc(NC(=O)CN(CC)CCC(=O)O)n1.
What is the InChIKey of 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
The InChIKey is BAHLTJHCMJKZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-3-7-20-12-14-11(21-15-12)13-9(17)8-16(4-2)6-5-10(18)19/h3-8H2,1-2H3,(H,18,19)(H,13,14,15,17).
What are the key properties of 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid?
3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 61010943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).