5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine

C19H26F3N5S — CID 15340811

IUPAC5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C19H26F3N5S/c20-19(21,22)15-6-5-7-16(14-15)27-12-10-26(11-13-27)9-4-2-1-3-8-17-24-25-18(23)28-17/h5-7,14H,1-4,8-13H2,(H2,23,25)
InChIKeyADNIKIJPTLYHER-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.06
Rot. Bonds8

About 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine

5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine (PubChem CID 15340811) has the molecular formula C19H26F3N5S and a molecular weight of 413.51 g/mol. Its IUPAC name is 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine
PubChem CID15340811
Molecular FormulaC19H26F3N5S
Molecular Weight413.51 g/mol
Exact Mass413.19
IUPAC Name5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C19H26F3N5S/c20-19(21,22)15-6-5-7-16(14-15)27-12-10-26(11-13-27)9-4-2-1-3-8-17-24-25-18(23)28-17/h5-7,14H,1-4,8-13H2,(H2,23,25)
InChIKeyADNIKIJPTLYHER-UHFFFAOYSA-N
XLogP4.06
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.06
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 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine (CID 15340811) is 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CCCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ADNIKIJPTLYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5S/c20-19(21,22)15-6-5-7-16(14-15)27-12-10-26(11-13-27)9-4-2-1-3-8-17-24-25-18(23)28-17/h5-7,14H,1-4,8-13H2,(H2,23,25).
What are the key properties of 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine?
5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 413.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 15340811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).