3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine

C13H25N5S — CID 65270181

IUPAC3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCCc1nsc(N2CCCN(CCCN)CC2)n1
InChIInChI=1S/C13H25N5S/c1-2-5-12-15-13(19-16-12)18-9-4-8-17(10-11-18)7-3-6-14/h2-11,14H2,1H3
InChIKeyUEWMZKBJGVUHIO-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.35
Rot. Bonds6

About 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 65270181) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID65270181
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCCc1nsc(N2CCCN(CCCN)CC2)n1
InChIInChI=1S/C13H25N5S/c1-2-5-12-15-13(19-16-12)18-9-4-8-17(10-11-18)7-3-6-14/h2-11,14H2,1H3
InChIKeyUEWMZKBJGVUHIO-UHFFFAOYSA-N
XLogP1.35
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 65270181) is 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine is CCCc1nsc(N2CCCN(CCCN)CC2)n1.
What is the InChIKey of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is UEWMZKBJGVUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-2-5-12-15-13(19-16-12)18-9-4-8-17(10-11-18)7-3-6-14/h2-11,14H2,1H3.
What are the key properties of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 65270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).