N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide

C14H17N3OS2 — CID 19229294

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2ccc(C)cc2)s1
InChIInChI=1S/C14H17N3OS2/c1-3-19-14-17-16-13(20-14)15-12(18)9-8-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,15,16,18)
InChIKeyAOKDRPCYWNNKIS-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.53
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide (PubChem CID 19229294) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
PubChem CID19229294
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2ccc(C)cc2)s1
InChIInChI=1S/C14H17N3OS2/c1-3-19-14-17-16-13(20-14)15-12(18)9-8-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,15,16,18)
InChIKeyAOKDRPCYWNNKIS-UHFFFAOYSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641026
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229276
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
2-(2,4-dimethylphenyl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701543
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9397243

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide (CID 19229294) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide is CCSc1nnc(NC(=O)CCc2ccc(C)cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide?
The InChIKey is AOKDRPCYWNNKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-3-19-14-17-16-13(20-14)15-12(18)9-8-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,15,16,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide has a molecular weight of 307.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 19229294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).