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

C10H16F3N5S — CID 107304470

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H16F3N5S/c11-10(12,13)8-15-9(19-16-8)18-4-1-3-17(5-2-14)6-7-18/h1-7,14H2
InChIKeyDEMKDHUGWXXDAP-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.03
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine (PubChem CID 107304470) has the molecular formula C10H16F3N5S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine
PubChem CID107304470
Molecular FormulaC10H16F3N5S
Molecular Weight295.33 g/mol
Exact Mass295.11
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H16F3N5S/c11-10(12,13)8-15-9(19-16-8)18-4-1-3-17(5-2-14)6-7-18/h1-7,14H2
InChIKeyDEMKDHUGWXXDAP-UHFFFAOYSA-N
XLogP1.03
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine (CID 107304470) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine?
The InChIKey is DEMKDHUGWXXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5S/c11-10(12,13)8-15-9(19-16-8)18-4-1-3-17(5-2-14)6-7-18/h1-7,14H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine has a molecular weight of 295.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 107304470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).