3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine

C14H27N5S — CID 65270396

IUPAC3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCc1nsc(N2CCCN(C(CC)CCN)CC2)n1
InChIInChI=1S/C14H27N5S/c1-3-12(6-7-15)18-8-5-9-19(11-10-18)14-16-13(4-2)17-20-14/h12H,3-11,15H2,1-2H3
InChIKeyNXQHMCNXMHUNTJ-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.74
Rot. Bonds6

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

3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 65270396) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID65270396
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCc1nsc(N2CCCN(C(CC)CCN)CC2)n1
InChIInChI=1S/C14H27N5S/c1-3-12(6-7-15)18-8-5-9-19(11-10-18)14-16-13(4-2)17-20-14/h12H,3-11,15H2,1-2H3
InChIKeyNXQHMCNXMHUNTJ-UHFFFAOYSA-N
XLogP1.74
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (CID 65270396) is 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is CCc1nsc(N2CCCN(C(CC)CCN)CC2)n1.
What is the InChIKey of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is NXQHMCNXMHUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-3-12(6-7-15)18-8-5-9-19(11-10-18)14-16-13(4-2)17-20-14/h12H,3-11,15H2,1-2H3.
What are the key properties of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 65270396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).