2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C24H28N6O3S3 — CID 5022358

IUPAC2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)c(C)c1
InChIInChI=1S/C24H28N6O3S3/c1-16-10-11-20(17(2)13-16)27-23-28-29-24(35-23)34-15-22(31)26-18-7-6-8-19(14-18)36(32,33)30-21-9-4-3-5-12-25-21/h6-8,10-11,13-14H,3-5,9,12,15H2,1-2H3,(H,25,30)(H,26,31)(H,27,28)
InChIKeyKBFPWZHWKUYVDC-UHFFFAOYSA-N
MW544.73 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 5022358) has the molecular formula C24H28N6O3S3 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID5022358
Molecular FormulaC24H28N6O3S3
Molecular Weight544.73 g/mol
Exact Mass544.14
IUPAC Name2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)c(C)c1
InChIInChI=1S/C24H28N6O3S3/c1-16-10-11-20(17(2)13-16)27-23-28-29-24(35-23)34-15-22(31)26-18-7-6-8-19(14-18)36(32,33)30-21-9-4-3-5-12-25-21/h6-8,10-11,13-14H,3-5,9,12,15H2,1-2H3,(H,25,30)(H,26,31)(H,27,28)
InChIKeyKBFPWZHWKUYVDC-UHFFFAOYSA-N
XLogP4.88
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 5022358) is 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)s2)c(C)c1.
What is the InChIKey of 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is KBFPWZHWKUYVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S3/c1-16-10-11-20(17(2)13-16)27-23-28-29-24(35-23)34-15-22(31)26-18-7-6-8-19(14-18)36(32,33)30-21-9-4-3-5-12-25-21/h6-8,10-11,13-14H,3-5,9,12,15H2,1-2H3,(H,25,30)(H,26,31)(H,27,28).
What are the key properties of 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 544.73 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 5022358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).