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

C11H18F3N5S — CID 107304469

IUPAC3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H18F3N5S/c12-11(13,14)9-16-10(20-17-9)19-6-2-5-18(7-8-19)4-1-3-15/h1-8,15H2
InChIKeyJMRBWIQIBYXWRV-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.42
Rot. Bonds4

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

3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 107304469) has the molecular formula C11H18F3N5S and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID107304469
Molecular FormulaC11H18F3N5S
Molecular Weight309.36 g/mol
Exact Mass309.12
IUPAC Name3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H18F3N5S/c12-11(13,14)9-16-10(20-17-9)19-6-2-5-18(7-8-19)4-1-3-15/h1-8,15H2
InChIKeyJMRBWIQIBYXWRV-UHFFFAOYSA-N
XLogP1.42
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine (CID 107304469) is 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is JMRBWIQIBYXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5S/c12-11(13,14)9-16-10(20-17-9)19-6-2-5-18(7-8-19)4-1-3-15/h1-8,15H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 309.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 107304469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).