5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

C13H17N4S+ — CID 25272481

IUPAC5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
SMILESc1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1
InChIInChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1
InChIKeyIENGAZSTLAONAR-UHFFFAOYSA-O
MW261.37 g/mol
LogP0.98
Rot. Bonds2

About 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole

5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole (PubChem CID 25272481) has the molecular formula C13H17N4S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
PubChem CID25272481
Molecular FormulaC13H17N4S+
Molecular Weight261.37 g/mol
Exact Mass261.12
IUPAC Name5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
SMILESc1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1
InChIInChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1
InChIKeyIENGAZSTLAONAR-UHFFFAOYSA-O
XLogP0.98
TPSA45.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole?
The IUPAC name of 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole (CID 25272481) is 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole is c1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1.
What is the InChIKey of 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole?
The InChIKey is IENGAZSTLAONAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2/p+1.
What are the key properties of 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole?
5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole has a molecular weight of 261.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 25272481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).