[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate

C14H22N4O2S — CID 46867139

IUPAC[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate
SMILESO=C(Oc1nsnc1N1CCCCCC1)N1CCCCC1
InChIInChI=1S/C14H22N4O2S/c19-14(18-10-6-3-7-11-18)20-13-12(15-21-16-13)17-8-4-1-2-5-9-17/h1-11H2
InChIKeyCPJBLWHNLPCXEJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.90
Rot. Bonds2

About [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate

[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate (PubChem CID 46867139) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate
PubChem CID46867139
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate
SMILESO=C(Oc1nsnc1N1CCCCCC1)N1CCCCC1
InChIInChI=1S/C14H22N4O2S/c19-14(18-10-6-3-7-11-18)20-13-12(15-21-16-13)17-8-4-1-2-5-9-17/h1-11H2
InChIKeyCPJBLWHNLPCXEJ-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
CID 43949441
3-propoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949481
1-(4-chlorophenyl)-2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]ethanone
CID 43949478
2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 5298728
3-(azepan-1-yl)-4-benzhydryloxy-1,2,5-thiadiazole
CID 43949457
1,3,4-oxadiazol-2-yl piperidine-1-carboxylate
CID 175191230
3-(azepan-1-yl)-4-[(3-methylphenyl)methoxy]-1,2,5-thiadiazole
CID 43949466
piperidine-1-carboperoxoic acid
CID 18434275
methyl 2-[[4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
CID 43949685
pyridazin-4-yl piperidine-1-carboxylate
CID 175189691
methyl 2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]acetate
CID 666373
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 [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate?
The IUPAC name of [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate (CID 46867139) is [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate.
What is the SMILES notation for [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate?
The canonical SMILES for [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate is O=C(Oc1nsnc1N1CCCCCC1)N1CCCCC1.
What is the InChIKey of [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate?
The InChIKey is CPJBLWHNLPCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c19-14(18-10-6-3-7-11-18)20-13-12(15-21-16-13)17-8-4-1-2-5-9-17/h1-11H2.
What are the key properties of [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate?
[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 46867139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).