4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C16H22N4O4S3 — CID 100741089

IUPAC4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)Nc1nnc(SC)s1)S(C)(=O)=O
InChIInChI=1S/C16H22N4O4S3/c1-4-24-13-9-6-5-8-12(13)20(27(3,22)23)11-7-10-14(21)17-15-18-19-16(25-2)26-15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18,21)
InChIKeyPDZBQBFOOLEOAT-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.84
Rot. Bonds10

About 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100741089) has the molecular formula C16H22N4O4S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID100741089
Molecular FormulaC16H22N4O4S3
Molecular Weight430.58 g/mol
Exact Mass430.08
IUPAC Name4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCOc1ccccc1N(CCCC(=O)Nc1nnc(SC)s1)S(C)(=O)=O
InChIInChI=1S/C16H22N4O4S3/c1-4-24-13-9-6-5-8-12(13)20(27(3,22)23)11-7-10-14(21)17-15-18-19-16(25-2)26-15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18,21)
InChIKeyPDZBQBFOOLEOAT-UHFFFAOYSA-N
XLogP2.84
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100552200
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53286830
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
3-(2-ethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113144836
4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218704
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100570876
4-(2-ethoxy-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)butanamide
CID 53286560
2-[benzyl(methylsulfonyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100568901
4-(4-fluoro-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100532455
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99132450

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100741089) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCOc1ccccc1N(CCCC(=O)Nc1nnc(SC)s1)S(C)(=O)=O.
What is the InChIKey of 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is PDZBQBFOOLEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S3/c1-4-24-13-9-6-5-8-12(13)20(27(3,22)23)11-7-10-14(21)17-15-18-19-16(25-2)26-15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18,21).
What are the key properties of 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 430.58 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100741089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).