N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide

C20H18N4OS2 — CID 8912682

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1C
InChIInChI=1S/C20H18N4OS2/c1-13-3-4-17(9-14(13)2)10-18(25)22-19-23-24-20(27-19)26-12-16-7-5-15(11-21)6-8-16/h3-9H,10,12H2,1-2H3,(H,22,23,25)
InChIKeyZLYUFHQCHGHAMX-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.50
Rot. Bonds6

About N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide (PubChem CID 8912682) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
PubChem CID8912682
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1C
InChIInChI=1S/C20H18N4OS2/c1-13-3-4-17(9-14(13)2)10-18(25)22-19-23-24-20(27-19)26-12-16-7-5-15(11-21)6-8-16/h3-9H,10,12H2,1-2H3,(H,22,23,25)
InChIKeyZLYUFHQCHGHAMX-UHFFFAOYSA-N
XLogP4.50
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 29298321
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2458256
2-(3,4-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18077203
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 31113879
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16557152
4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 122076870
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide (CID 8912682) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1C.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide?
The InChIKey is ZLYUFHQCHGHAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-13-3-4-17(9-14(13)2)10-18(25)22-19-23-24-20(27-19)26-12-16-7-5-15(11-21)6-8-16/h3-9H,10,12H2,1-2H3,(H,22,23,25).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide has a molecular weight of 394.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 8912682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).