4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C22H20N4O3S3 — CID 15944720

IUPAC4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C22H20N4O3S3/c1-26(2)32(28,29)18-12-10-16(11-13-18)20(27)23-21-24-25-22(31-21)30-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,14H2,1-2H3,(H,23,24,27)
InChIKeyRFHWXRZMHNLAQO-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.49
Rot. Bonds7

About 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 15944720) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID15944720
Molecular FormulaC22H20N4O3S3
Molecular Weight484.63 g/mol
Exact Mass484.07
IUPAC Name4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C22H20N4O3S3/c1-26(2)32(28,29)18-12-10-16(11-13-18)20(27)23-21-24-25-22(31-21)30-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,14H2,1-2H3,(H,23,24,27)
InChIKeyRFHWXRZMHNLAQO-UHFFFAOYSA-N
XLogP4.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 15944720) is 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RFHWXRZMHNLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-26(2)32(28,29)18-12-10-16(11-13-18)20(27)23-21-24-25-22(31-21)30-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,14H2,1-2H3,(H,23,24,27).
What are the key properties of 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 484.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 15944720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).