5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole

C11H17N3S — CID 71925345

IUPAC5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESC1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C11H17N3S/c1-2-4-8-14(7-3-1)11-12-10(13-15-11)9-5-6-9/h9H,1-8H2
InChIKeySURMNGVKMXAOCX-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.80
Rot. Bonds2

About 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole

5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 71925345) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID71925345
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESC1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C11H17N3S/c1-2-4-8-14(7-3-1)11-12-10(13-15-11)9-5-6-9/h9H,1-8H2
InChIKeySURMNGVKMXAOCX-UHFFFAOYSA-N
XLogP2.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole (CID 71925345) is 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole is C1CCCN(c2nc(C3CC3)ns2)CC1.
What is the InChIKey of 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is SURMNGVKMXAOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-2-4-8-14(7-3-1)11-12-10(13-15-11)9-5-6-9/h9H,1-8H2.
What are the key properties of 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 223.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 71925345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).