5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

C23H36FN3S — CID 15818780

IUPAC5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESCCCCCCN(CCCCCC)CCc1sc(N)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H36FN3S/c1-3-5-7-9-16-27(17-10-8-6-4-2)18-15-21-22(26-23(25)28-21)19-11-13-20(24)14-12-19/h11-14H,3-10,15-18H2,1-2H3,(H2,25,26)
InChIKeyRIOGWNMRGLFUAT-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.54
Rot. Bonds14

About 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine

5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 15818780) has the molecular formula C23H36FN3S and a molecular weight of 405.63 g/mol. Its IUPAC name is 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
PubChem CID15818780
Molecular FormulaC23H36FN3S
Molecular Weight405.63 g/mol
Exact Mass405.26
IUPAC Name5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESCCCCCCN(CCCCCC)CCc1sc(N)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H36FN3S/c1-3-5-7-9-16-27(17-10-8-6-4-2)18-15-21-22(26-23(25)28-21)19-11-13-20(24)14-12-19/h11-14H,3-10,15-18H2,1-2H3,(H2,25,26)
InChIKeyRIOGWNMRGLFUAT-UHFFFAOYSA-N
XLogP6.54
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 15818780) is 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is CCCCCCN(CCCCCC)CCc1sc(N)nc1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
The InChIKey is RIOGWNMRGLFUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3S/c1-3-5-7-9-16-27(17-10-8-6-4-2)18-15-21-22(26-23(25)28-21)19-11-13-20(24)14-12-19/h11-14H,3-10,15-18H2,1-2H3,(H2,25,26).
What are the key properties of 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine?
5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 405.63 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dihexylamino)ethyl]-4-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 15818780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).