2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine

C10H19N5S — CID 65268135

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
SMILESCc1nsc(N2CCCN(CCN)CC2)n1
InChIInChI=1S/C10H19N5S/c1-9-12-10(16-13-9)15-5-2-4-14(6-3-11)7-8-15/h2-8,11H2,1H3
InChIKeyVPRJQWOLUKJNBQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP0.32
Rot. Bonds3

About 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine (PubChem CID 65268135) has the molecular formula C10H19N5S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
PubChem CID65268135
Molecular FormulaC10H19N5S
Molecular Weight241.36 g/mol
Exact Mass241.14
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
SMILESCc1nsc(N2CCCN(CCN)CC2)n1
InChIInChI=1S/C10H19N5S/c1-9-12-10(16-13-9)15-5-2-4-14(6-3-11)7-8-15/h2-8,11H2,1H3
InChIKeyVPRJQWOLUKJNBQ-UHFFFAOYSA-N
XLogP0.32
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine (CID 65268135) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine is Cc1nsc(N2CCCN(CCN)CC2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
The InChIKey is VPRJQWOLUKJNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5S/c1-9-12-10(16-13-9)15-5-2-4-14(6-3-11)7-8-15/h2-8,11H2,1H3.
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine has a molecular weight of 241.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 65268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).