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

C19H16N4OS3 — CID 29298321

IUPACN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C19H16N4OS3/c1-13-4-2-3-5-16(13)25-12-17(24)21-18-22-23-19(27-18)26-11-15-8-6-14(10-20)7-9-15/h2-9H,11-12H2,1H3,(H,21,22,24)
InChIKeyCZDYTGPRAAHJTB-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.74
Rot. Bonds7

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

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 29298321) has the molecular formula C19H16N4OS3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
PubChem CID29298321
Molecular FormulaC19H16N4OS3
Molecular Weight412.57 g/mol
Exact Mass412.05
IUPAC NameN-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1
InChIInChI=1S/C19H16N4OS3/c1-13-4-2-3-5-16(13)25-12-17(24)21-18-22-23-19(27-18)26-11-15-8-6-14(10-20)7-9-15/h2-9H,11-12H2,1H3,(H,21,22,24)
InChIKeyCZDYTGPRAAHJTB-UHFFFAOYSA-N
XLogP4.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dimethylphenyl)acetamide
CID 8912682
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 78818426
2-(2-cyanophenoxy)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 8912753
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]-2-(3-methylphenoxy)acetamide
CID 8912733
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26184271
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 112766939
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-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 4549395

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide (CID 29298321) is N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is CZDYTGPRAAHJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS3/c1-13-4-2-3-5-16(13)25-12-17(24)21-18-22-23-19(27-18)26-11-15-8-6-14(10-20)7-9-15/h2-9H,11-12H2,1H3,(H,21,22,24).
What are the key properties of N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide?
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 412.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 29298321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).