4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C18H23N5O5S3 — CID 18561316

IUPAC4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1
InChIInChI=1S/C18H23N5O5S3/c1-23(2)31(26,27)14-7-5-12(6-8-14)16(25)20-17-21-22-18(30-17)29-11-15(24)19-10-13-4-3-9-28-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyHLDALEZRYGFJDW-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.43
Rot. Bonds9

About 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18561316) has the molecular formula C18H23N5O5S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18561316
Molecular FormulaC18H23N5O5S3
Molecular Weight485.61 g/mol
Exact Mass485.09
IUPAC Name4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1
InChIInChI=1S/C18H23N5O5S3/c1-23(2)31(26,27)14-7-5-12(6-8-14)16(25)20-17-21-22-18(30-17)29-11-15(24)19-10-13-4-3-9-28-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21,25)
InChIKeyHLDALEZRYGFJDW-UHFFFAOYSA-N
XLogP1.43
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Ethyl [(5-{[3-(1-pyrrolidinylsulfonyl)benzoyl]amino}-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2064372
Ethyl [(5-{[3-(1-azepanylsulfonyl)benzoyl]amino}-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2975858
4-[bis(2-methoxyethyl)sulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5070084
N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-4-(morpholinosulfonyl)benzamide
CID 16825040
N-(5-((2-amino-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-4-(morpholinosulfonyl)benzamide
CID 18561181
N-[5-[[2-keto-2-(tetrahydrofurfurylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 18561277
3-bromo-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892186
4-tert-butyl-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231
N-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-4-(piperidine-1-sulfonyl)benzamide
CID 24892358
2,6-difluoro-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892633
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 4269118
4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2221442

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 18561316) is 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HLDALEZRYGFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S3/c1-23(2)31(26,27)14-7-5-12(6-8-14)16(25)20-17-21-22-18(30-17)29-11-15(24)19-10-13-4-3-9-28-13/h5-8,13H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,21,25).
What are the key properties of 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 485.61 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18561316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).