2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole

C14H23BrN2OS — CID 22104432

IUPAC2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole
SMILESCCCCCC1CCC(COc2nnc(Br)s2)CC1
InChIInChI=1S/C14H23BrN2OS/c1-2-3-4-5-11-6-8-12(9-7-11)10-18-14-17-16-13(15)19-14/h11-12H,2-10H2,1H3
InChIKeyAUHSCKBUIKOAAQ-UHFFFAOYSA-N
MW347.32 g/mol
LogP5.07
Rot. Bonds7

About 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole

2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole (PubChem CID 22104432) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole
PubChem CID22104432
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole
SMILESCCCCCC1CCC(COc2nnc(Br)s2)CC1
InChIInChI=1S/C14H23BrN2OS/c1-2-3-4-5-11-6-8-12(9-7-11)10-18-14-17-16-13(15)19-14/h11-12H,2-10H2,1H3
InChIKeyAUHSCKBUIKOAAQ-UHFFFAOYSA-N
XLogP5.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole 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 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole (CID 22104432) is 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole is CCCCCC1CCC(COc2nnc(Br)s2)CC1.
What is the InChIKey of 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole?
The InChIKey is AUHSCKBUIKOAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-2-3-4-5-11-6-8-12(9-7-11)10-18-14-17-16-13(15)19-14/h11-12H,2-10H2,1H3.
What are the key properties of 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole?
2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole has a molecular weight of 347.32 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-pentylcyclohexyl)methoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 22104432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).