ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

C14H23N3O3S2 — CID 42805496

IUPACethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nnc(NC(=O)CC(C)(C)C)s1
InChIInChI=1S/C14H23N3O3S2/c1-5-20-11(19)7-6-8-21-13-17-16-12(22-13)15-10(18)9-14(2,3)4/h5-9H2,1-4H3,(H,15,16,18)
InChIKeyKPLKCTBCPRZIAU-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.35
Rot. Bonds8

About ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (PubChem CID 42805496) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
PubChem CID42805496
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Nameethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nnc(NC(=O)CC(C)(C)C)s1
InChIInChI=1S/C14H23N3O3S2/c1-5-20-11(19)7-6-8-21-13-17-16-12(22-13)15-10(18)9-14(2,3)4/h5-9H2,1-4H3,(H,15,16,18)
InChIKeyKPLKCTBCPRZIAU-UHFFFAOYSA-N
XLogP3.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081
ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
CID 16516201
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
CID 3083283
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (CID 42805496) is ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is CCOC(=O)CCCSc1nnc(NC(=O)CC(C)(C)C)s1.
What is the InChIKey of ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is KPLKCTBCPRZIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-5-20-11(19)7-6-8-21-13-17-16-12(22-13)15-10(18)9-14(2,3)4/h5-9H2,1-4H3,(H,15,16,18).
What are the key properties of ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 345.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 42805496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).