5-(azepan-3-ylmethyl)thiadiazole

C9H15N3S — CID 130600639

IUPAC5-(azepan-3-ylmethyl)thiadiazole
SMILESc1nnsc1CC1CCCCNC1
InChIInChI=1S/C9H15N3S/c1-2-4-10-6-8(3-1)5-9-7-11-12-13-9/h7-8,10H,1-6H2
InChIKeyDSJAAHQCDZEXQU-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.47
Rot. Bonds2

About 5-(azepan-3-ylmethyl)thiadiazole

5-(azepan-3-ylmethyl)thiadiazole (PubChem CID 130600639) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 5-(azepan-3-ylmethyl)thiadiazole.

Molecular Properties

Compound Name5-(azepan-3-ylmethyl)thiadiazole
PubChem CID130600639
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name5-(azepan-3-ylmethyl)thiadiazole
SMILESc1nnsc1CC1CCCCNC1
InChIInChI=1S/C9H15N3S/c1-2-4-10-6-8(3-1)5-9-7-11-12-13-9/h7-8,10H,1-6H2
InChIKeyDSJAAHQCDZEXQU-UHFFFAOYSA-N
XLogP1.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-3-ylmethyl)thiadiazole?
The IUPAC name of 5-(azepan-3-ylmethyl)thiadiazole (CID 130600639) is 5-(azepan-3-ylmethyl)thiadiazole.
What is the SMILES notation for 5-(azepan-3-ylmethyl)thiadiazole?
The canonical SMILES for 5-(azepan-3-ylmethyl)thiadiazole is c1nnsc1CC1CCCCNC1.
What is the InChIKey of 5-(azepan-3-ylmethyl)thiadiazole?
The InChIKey is DSJAAHQCDZEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-2-4-10-6-8(3-1)5-9-7-11-12-13-9/h7-8,10H,1-6H2.
What are the key properties of 5-(azepan-3-ylmethyl)thiadiazole?
5-(azepan-3-ylmethyl)thiadiazole has a molecular weight of 197.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-3-ylmethyl)thiadiazole is sourced from PubChem (CID 130600639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).