2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H10Cl2N4OS2 — CID 112766939

IUPAC2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)c3c(Cl)cccc3Cl)s2)cc1
InChIInChI=1S/C17H10Cl2N4OS2/c18-12-2-1-3-13(19)14(12)15(24)21-16-22-23-17(26-16)25-9-11-6-4-10(8-20)5-7-11/h1-7H,9H2,(H,21,22,24)
InChIKeyYXRQROYHZOYJKN-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.26
Rot. Bonds5

About 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 112766939) has the molecular formula C17H10Cl2N4OS2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID112766939
Molecular FormulaC17H10Cl2N4OS2
Molecular Weight421.33 g/mol
Exact Mass419.97
IUPAC Name2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESN#Cc1ccc(CSc2nnc(NC(=O)c3c(Cl)cccc3Cl)s2)cc1
InChIInChI=1S/C17H10Cl2N4OS2/c18-12-2-1-3-13(19)14(12)15(24)21-16-22-23-17(26-16)25-9-11-6-4-10(8-20)5-7-11/h1-7H,9H2,(H,21,22,24)
InChIKeyYXRQROYHZOYJKN-UHFFFAOYSA-N
XLogP5.26
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.26
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

2,4-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805391
2-(2-chloro-6-fluorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2458256
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-phenyl-1,3-thiazole-4-carboxamide
CID 60599667
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]-5-methylpyrazine-2-carboxamide
CID 26184277
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]-2-methylquinoline-4-carboxamide
CID 2570768
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-(2-methylphenyl)sulfanylacetamide
CID 29298321
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 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 112766939) is 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is N#Cc1ccc(CSc2nnc(NC(=O)c3c(Cl)cccc3Cl)s2)cc1.
What is the InChIKey of 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is YXRQROYHZOYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4OS2/c18-12-2-1-3-13(19)14(12)15(24)21-16-22-23-17(26-16)25-9-11-6-4-10(8-20)5-7-11/h1-7H,9H2,(H,21,22,24).
What are the key properties of 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 421.33 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 112766939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).