4-(azepan-1-ylmethyl)-5-chlorothiadiazole

C9H14ClN3S — CID 43408454

IUPAC4-(azepan-1-ylmethyl)-5-chlorothiadiazole
SMILESClc1snnc1CN1CCCCCC1
InChIInChI=1S/C9H14ClN3S/c10-9-8(11-12-14-9)7-13-5-3-1-2-4-6-13/h1-7H2
InChIKeyIVLURYQVDJLNIH-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.57
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-5-chlorothiadiazole

4-(azepan-1-ylmethyl)-5-chlorothiadiazole (PubChem CID 43408454) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-5-chlorothiadiazole
PubChem CID43408454
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name4-(azepan-1-ylmethyl)-5-chlorothiadiazole
SMILESClc1snnc1CN1CCCCCC1
InChIInChI=1S/C9H14ClN3S/c10-9-8(11-12-14-9)7-13-5-3-1-2-4-6-13/h1-7H2
InChIKeyIVLURYQVDJLNIH-UHFFFAOYSA-N
XLogP2.57
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(azepan-1-ylmethyl)-5-chlorothiadiazole (CID 43408454) is 4-(azepan-1-ylmethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(azepan-1-ylmethyl)-5-chlorothiadiazole is Clc1snnc1CN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-5-chlorothiadiazole?
The InChIKey is IVLURYQVDJLNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c10-9-8(11-12-14-9)7-13-5-3-1-2-4-6-13/h1-7H2.
What are the key properties of 4-(azepan-1-ylmethyl)-5-chlorothiadiazole?
4-(azepan-1-ylmethyl)-5-chlorothiadiazole has a molecular weight of 231.75 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-5-chlorothiadiazole is sourced from PubChem (CID 43408454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).