2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate

C16H19N3O3S — CID 54787323

IUPAC2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
SMILESCCc1nnc(NC(=O)CCC(=O)OCCc2ccccc2)s1
InChIInChI=1S/C16H19N3O3S/c1-2-14-18-19-16(23-14)17-13(20)8-9-15(21)22-11-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,19,20)
InChIKeyLTBAJSMIIQADEP-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.61
Rot. Bonds8

About 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate

2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 54787323) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
PubChem CID54787323
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
SMILESCCc1nnc(NC(=O)CCC(=O)OCCc2ccccc2)s1
InChIInChI=1S/C16H19N3O3S/c1-2-14-18-19-16(23-14)17-13(20)8-9-15(21)22-11-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,19,20)
InChIKeyLTBAJSMIIQADEP-UHFFFAOYSA-N
XLogP2.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
N-benzyl-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 940795
N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3961443
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylethoxy)benzamide
CID 54787314
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
3-(2-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 120607869
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 769200
2-[benzyl(methyl)amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3072301
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
CID 7943879

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate (CID 54787323) is 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate is CCc1nnc(NC(=O)CCC(=O)OCCc2ccccc2)s1.
What is the InChIKey of 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is LTBAJSMIIQADEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-14-18-19-16(23-14)17-13(20)8-9-15(21)22-11-10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,19,20).
What are the key properties of 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 333.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 54787323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).