N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide

C16H21N3O2S — CID 2972072

IUPACN-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCCOCCc1nnc(NC(=O)C(CC)c2ccccc2)s1
InChIInChI=1S/C16H21N3O2S/c1-3-13(12-8-6-5-7-9-12)15(20)17-16-19-18-14(22-16)10-11-21-4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,19,20)
InChIKeyNRYVQLIBIKDSGB-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.25
Rot. Bonds8

About N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide

N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (PubChem CID 2972072) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
PubChem CID2972072
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
SMILESCCOCCc1nnc(NC(=O)C(CC)c2ccccc2)s1
InChIInChI=1S/C16H21N3O2S/c1-3-13(12-8-6-5-7-9-12)15(20)17-16-19-18-14(22-16)10-11-21-4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,19,20)
InChIKeyNRYVQLIBIKDSGB-UHFFFAOYSA-N
XLogP3.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2218642
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
(2R)-2-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1245081
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
(2R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 2202698
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 2202699
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-9H-xanthene-9-carboxamide
CID 2229462
(2S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 7263150
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 26205265
3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 74982520

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The IUPAC name of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide (CID 2972072) is N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The canonical SMILES for N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is CCOCCc1nnc(NC(=O)C(CC)c2ccccc2)s1.
What is the InChIKey of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
The InChIKey is NRYVQLIBIKDSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-13(12-8-6-5-7-9-12)15(20)17-16-19-18-14(22-16)10-11-21-4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,19,20).
What are the key properties of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide?
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide has a molecular weight of 319.43 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide is sourced from PubChem (CID 2972072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).