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

C12H20F3N5S — CID 107304472

IUPAC4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C12H20F3N5S/c13-12(14,15)10-17-11(21-18-10)20-7-3-6-19(8-9-20)5-2-1-4-16/h1-9,16H2
InChIKeyZYCGJWHWXDTCQJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.81
Rot. Bonds5

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

4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 107304472) has the molecular formula C12H20F3N5S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
PubChem CID107304472
Molecular FormulaC12H20F3N5S
Molecular Weight323.39 g/mol
Exact Mass323.14
IUPAC Name4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C12H20F3N5S/c13-12(14,15)10-17-11(21-18-10)20-7-3-6-19(8-9-20)5-2-1-4-16/h1-9,16H2
InChIKeyZYCGJWHWXDTCQJ-UHFFFAOYSA-N
XLogP1.81
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine (CID 107304472) is 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine is NCCCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is ZYCGJWHWXDTCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5S/c13-12(14,15)10-17-11(21-18-10)20-7-3-6-19(8-9-20)5-2-1-4-16/h1-9,16H2.
What are the key properties of 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine?
4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 323.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 107304472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).