3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole

C16H21N3OS — CID 43949466

IUPAC3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole
SMILESCc1cccc(COc2nsnc2N2CCCCCC2)c1
InChIInChI=1S/C16H21N3OS/c1-13-7-6-8-14(11-13)12-20-16-15(17-21-18-16)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyTUJGRKARGVMJMO-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.81
Rot. Bonds4

About 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole

3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole (PubChem CID 43949466) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole
PubChem CID43949466
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole
SMILESCc1cccc(COc2nsnc2N2CCCCCC2)c1
InChIInChI=1S/C16H21N3OS/c1-13-7-6-8-14(11-13)12-20-16-15(17-21-18-16)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10,12H2,1H3
InChIKeyTUJGRKARGVMJMO-UHFFFAOYSA-N
XLogP3.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949502
3-(4-benzylpiperazin-1-yl)-4-[(4-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949793
4-[4-[[3-(dimethylamino)phenyl]methoxy]-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493461
3-propoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949481
3-(2-ethylpiperidin-1-yl)-4-[(3-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949680
3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole
CID 43949457
4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493078
N-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 43689504
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
3-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-ethylpiperazin-1-yl)-1,2,5-thiadiazole
CID 43949858
ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
CID 144961738
1-[1-(cyclohexylmethyl)-5-[(3-methylphenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
CID 56600351

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole (CID 43949466) is 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole is Cc1cccc(COc2nsnc2N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole?
The InChIKey is TUJGRKARGVMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-7-6-8-14(11-13)12-20-16-15(17-21-18-16)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10,12H2,1H3.
What are the key properties of 3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.81, 4 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-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 43949466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).