3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole

C21H23N3OS — CID 43949457

IUPAC3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole
SMILESc1ccc(C(Oc2nsnc2N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H23N3OS/c1-2-10-16-24(15-9-1)20-21(23-26-22-20)25-19(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19H,1-2,9-10,15-16H2
InChIKeyIATJSTMSMGNWMM-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.09
Rot. Bonds5

About 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole

3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole (PubChem CID 43949457) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole
PubChem CID43949457
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole
SMILESc1ccc(C(Oc2nsnc2N2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H23N3OS/c1-2-10-16-24(15-9-1)20-21(23-26-22-20)25-19(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19H,1-2,9-10,15-16H2
InChIKeyIATJSTMSMGNWMM-UHFFFAOYSA-N
XLogP5.09
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methylpiperidin-1-yl)-4-(1-phenylethoxy)-1,2,5-thiadiazole
CID 43949624
3-propoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949481
3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949502
3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949466
ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate
CID 43949492
1-benzhydryloxypiperidine;hydrochloride
CID 18381951
methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
CID 43949441
1-(4-chlorophenyl)-2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]ethanone
CID 43949478
3-(4-benzylpiperazin-1-yl)-4-[(4-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949793
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493078

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole (CID 43949457) is 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole is c1ccc(C(Oc2nsnc2N2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole?
The InChIKey is IATJSTMSMGNWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-2-10-16-24(15-9-1)20-21(23-26-22-20)25-19(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19H,1-2,9-10,15-16H2.
What are the key properties of 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole has a molecular weight of 365.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole is sourced from PubChem (CID 43949457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).