N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide

C18H27N5O4S2 — CID 25226543

IUPACN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
SMILESCC(C)(C)c1cnc(CSc2nnc(NC(=O)CCCCCCC(=O)NO)s2)o1
InChIInChI=1S/C18H27N5O4S2/c1-18(2,3)12-10-19-15(27-12)11-28-17-22-21-16(29-17)20-13(24)8-6-4-5-7-9-14(25)23-26/h10,26H,4-9,11H2,1-3H3,(H,23,25)(H,20,21,24)
InChIKeySFFVSTJETORIBV-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.90
Rot. Bonds11

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide (PubChem CID 25226543) has the molecular formula C18H27N5O4S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
PubChem CID25226543
Molecular FormulaC18H27N5O4S2
Molecular Weight441.58 g/mol
Exact Mass441.15
IUPAC NameN-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
SMILESCC(C)(C)c1cnc(CSc2nnc(NC(=O)CCCCCCC(=O)NO)s2)o1
InChIInChI=1S/C18H27N5O4S2/c1-18(2,3)12-10-19-15(27-12)11-28-17-22-21-16(29-17)20-13(24)8-6-4-5-7-9-14(25)23-26/h10,26H,4-9,11H2,1-3H3,(H,23,25)(H,20,21,24)
InChIKeySFFVSTJETORIBV-UHFFFAOYSA-N
XLogP3.90
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide (CID 25226543) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide is CC(C)(C)c1cnc(CSc2nnc(NC(=O)CCCCCCC(=O)NO)s2)o1.
What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
The InChIKey is SFFVSTJETORIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S2/c1-18(2,3)12-10-19-15(27-12)11-28-17-22-21-16(29-17)20-13(24)8-6-4-5-7-9-14(25)23-26/h10,26H,4-9,11H2,1-3H3,(H,23,25)(H,20,21,24).
What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide has a molecular weight of 441.58 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 25226543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).