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

C12H23N5S — CID 65270231

IUPAC3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCc1nsc(N2CCCN(CCCN)CC2)n1
InChIInChI=1S/C12H23N5S/c1-2-11-14-12(18-15-11)17-8-4-7-16(9-10-17)6-3-5-13/h2-10,13H2,1H3
InChIKeyWCEKWIWHCPDROA-UHFFFAOYSA-N
MW269.42 g/mol
LogP0.96
Rot. Bonds5

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

3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 65270231) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID65270231
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCc1nsc(N2CCCN(CCCN)CC2)n1
InChIInChI=1S/C12H23N5S/c1-2-11-14-12(18-15-11)17-8-4-7-16(9-10-17)6-3-5-13/h2-10,13H2,1H3
InChIKeyWCEKWIWHCPDROA-UHFFFAOYSA-N
XLogP0.96
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 50.96
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]propan-1-amine?
The IUPAC name of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 65270231) is 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine is CCc1nsc(N2CCCN(CCCN)CC2)n1.
What is the InChIKey of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is WCEKWIWHCPDROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-2-11-14-12(18-15-11)17-8-4-7-16(9-10-17)6-3-5-13/h2-10,13H2,1H3.
What are the key properties of 3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 0.96, 5 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]propan-1-amine is sourced from PubChem (CID 65270231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).