3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole

C9H16N4S — CID 130942598

IUPAC3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole
SMILESCC1CNCCN(Cc2cnsn2)C1
InChIInChI=1S/C9H16N4S/c1-8-4-10-2-3-13(6-8)7-9-5-11-14-12-9/h5,8,10H,2-4,6-7H2,1H3
InChIKeyHNLONGKAPCYVFL-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.58
Rot. Bonds2

About 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole

3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole (PubChem CID 130942598) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole
PubChem CID130942598
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole
SMILESCC1CNCCN(Cc2cnsn2)C1
InChIInChI=1S/C9H16N4S/c1-8-4-10-2-3-13(6-8)7-9-5-11-14-12-9/h5,8,10H,2-4,6-7H2,1H3
InChIKeyHNLONGKAPCYVFL-UHFFFAOYSA-N
XLogP0.58
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
CID 63293537
(3R,4R)-4-methoxy-1-(1,2,5-thiadiazol-3-ylmethyl)pyrrolidin-3-ol
CID 131015087
4-[[1-(1,2,5-thiadiazol-3-ylmethyl)pyrrolidin-3-yl]methyl]phenol
CID 167750898
6-methyl-1-prop-2-ynyl-1,4-diazepane
CID 130948165
3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
CID 130942599
1-(2,3-dimethylbutyl)-6-methyl-1,4-diazepane
CID 64599289
6-methyl-1-(2-phenoxyethyl)-1,4-diazepane
CID 55017624
methane;6-[[(6R)-6-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
CID 159544470
1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane
CID 54980333
2-methyl-1-(6-methyl-1,4-diazepan-1-yl)butan-2-ol
CID 130979491
6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521968
4-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,3-oxazole;hydrochloride
CID 131160294

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole (CID 130942598) is 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole is CC1CNCCN(Cc2cnsn2)C1.
What is the InChIKey of 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole?
The InChIKey is HNLONGKAPCYVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-8-4-10-2-3-13(6-8)7-9-5-11-14-12-9/h5,8,10H,2-4,6-7H2,1H3.
What are the key properties of 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole?
3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole has a molecular weight of 212.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1,4-diazepan-1-yl)methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 130942598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).