4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C17H20N4O4S3 — CID 2960779

IUPAC4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1
InChIInChI=1S/C17H20N4O4S3/c1-2-10-26-17-21-20-16(27-17)19-15(22)12-5-7-14(8-6-12)28(23,24)18-11-13-4-3-9-25-13/h2,5-8,13,18H,1,3-4,9-11H2,(H,19,20,22)
InChIKeyYSWBYHISGSQCJA-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.53
Rot. Bonds9

About 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2960779) has the molecular formula C17H20N4O4S3 and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2960779
Molecular FormulaC17H20N4O4S3
Molecular Weight440.57 g/mol
Exact Mass440.06
IUPAC Name4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1
InChIInChI=1S/C17H20N4O4S3/c1-2-10-26-17-21-20-16(27-17)19-15(22)12-5-7-14(8-6-12)28(23,24)18-11-13-4-3-9-25-13/h2,5-8,13,18H,1,3-4,9-11H2,(H,19,20,22)
InChIKeyYSWBYHISGSQCJA-UHFFFAOYSA-N
XLogP2.53
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2960779) is 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is YSWBYHISGSQCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S3/c1-2-10-26-17-21-20-16(27-17)19-15(22)12-5-7-14(8-6-12)28(23,24)18-11-13-4-3-9-25-13/h2,5-8,13,18H,1,3-4,9-11H2,(H,19,20,22).
What are the key properties of 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 440.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfamoyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2960779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).