ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate

C10H15N3O3S — CID 666246

IUPACethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C10H15N3O3S/c1-4-16-8(15)5-7(14)11-10-13-12-9(17-10)6(2)3/h6H,4-5H2,1-3H3,(H,11,13,14)
InChIKeyZLXPBPPSUGVNNU-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate

ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate (PubChem CID 666246) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
PubChem CID666246
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Nameethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
SMILESCCOC(=O)CC(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C10H15N3O3S/c1-4-16-8(15)5-7(14)11-10-13-12-9(17-10)6(2)3/h6H,4-5H2,1-3H3,(H,11,13,14)
InChIKeyZLXPBPPSUGVNNU-UHFFFAOYSA-N
XLogP1.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
CID 156888790
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7121062
propyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 3065352
3-amino-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119274458
2-(cyclopropylmethylamino)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 119695516
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
2-(3-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 9247176
N-butyl-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 3065368
2-[4-(4-methylphenyl)phenoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19170983
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(4-propoxyphenoxy)acetamide
CID 32624003
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
2-cyclopentyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 47120464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate (CID 666246) is ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate is CCOC(=O)CC(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate?
The InChIKey is ZLXPBPPSUGVNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-4-16-8(15)5-7(14)11-10-13-12-9(17-10)6(2)3/h6H,4-5H2,1-3H3,(H,11,13,14).
What are the key properties of ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate?
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate has a molecular weight of 257.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate is sourced from PubChem (CID 666246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).