N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide

C14H16ClN3OS2 — CID 19114647

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
SMILESCCCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H16ClN3OS2/c1-2-3-8-20-14-18-17-13(21-14)16-12(19)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,16,17,19)
InChIKeyGGPHYKPJSPLTOE-UHFFFAOYSA-N
MW341.89 g/mol
LogP4.26
Rot. Bonds7

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide (PubChem CID 19114647) has the molecular formula C14H16ClN3OS2 and a molecular weight of 341.89 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
PubChem CID19114647
Molecular FormulaC14H16ClN3OS2
Molecular Weight341.89 g/mol
Exact Mass341.04
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
SMILESCCCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H16ClN3OS2/c1-2-3-8-20-14-18-17-13(21-14)16-12(19)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,16,17,19)
InChIKeyGGPHYKPJSPLTOE-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100627452
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 30340501
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
CID 19228203
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 18861674
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 44956458

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide (CID 19114647) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide is CCCCSc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide?
The InChIKey is GGPHYKPJSPLTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS2/c1-2-3-8-20-14-18-17-13(21-14)16-12(19)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,16,17,19).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide has a molecular weight of 341.89 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19114647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).