3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole

C10H16ClN3S — CID 104691103

IUPAC3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole
SMILESCCC1CCCCCN1c1nsnc1Cl
InChIInChI=1S/C10H16ClN3S/c1-2-8-6-4-3-5-7-14(8)10-9(11)12-15-13-10/h8H,2-7H2,1H3
InChIKeyIATJIOUJWKTZGS-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.35
Rot. Bonds2

About 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole

3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole (PubChem CID 104691103) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole
PubChem CID104691103
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole
SMILESCCC1CCCCCN1c1nsnc1Cl
InChIInChI=1S/C10H16ClN3S/c1-2-8-6-4-3-5-7-14(8)10-9(11)12-15-13-10/h8H,2-7H2,1H3
InChIKeyIATJIOUJWKTZGS-UHFFFAOYSA-N
XLogP3.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chloro-4,5-dimethylpyridazin-3-yl)-2-ethylazepane
CID 104691054
3-[(2-chloro-6-fluorophenyl)methoxy]-4-(2-ethylpiperidin-1-yl)-1,2,5-thiadiazole
CID 43949668
[5-chloro-6-(2-ethylazepan-1-yl)-3-pyridinyl]methanol
CID 104691283
3-(2-ethylpiperidin-1-yl)-4-[(4-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949654
5-chloro-6-(2-ethylazepan-1-yl)pyridine-3-carboxylic acid
CID 104690120
5-chloro-N-ethyl-4-(2-ethylazepan-1-yl)pyrimidin-2-amine
CID 104693085
[2-(2-ethylazepan-1-yl)-1,3-thiazol-5-yl]methanamine
CID 104692480
5-chloro-4-(2-ethylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 104692996
3-(2-ethylpiperidin-1-yl)-4-[(3-fluorophenyl)methoxy]-1,2,5-thiadiazole
CID 43949680
N-[[2-(2-ethylazepan-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104692497
4-chloro-6-(2-ethylazepan-1-yl)-N-methyl-1,3,5-triazin-2-amine
CID 104693064
[6-(2-ethylazepan-1-yl)-2,5-dimethylpyrimidin-4-yl]hydrazine
CID 113442067

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole (CID 104691103) is 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole is CCC1CCCCCN1c1nsnc1Cl.
What is the InChIKey of 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole?
The InChIKey is IATJIOUJWKTZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-2-8-6-4-3-5-7-14(8)10-9(11)12-15-13-10/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole?
3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethylazepan-1-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 104691103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).