4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C21H21F3N4S — CID 58910961

IUPAC4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCN1CCN(c2ccc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C21H21F3N4S/c1-27-9-11-28(12-10-27)18-7-5-15(6-8-18)19-14-29-20(26-19)25-17-4-2-3-16(13-17)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,25,26)
InChIKeyHIAWURCESVNHIP-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.32
Rot. Bonds4

About 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58910961) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID58910961
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCN1CCN(c2ccc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C21H21F3N4S/c1-27-9-11-28(12-10-27)18-7-5-15(6-8-18)19-14-29-20(26-19)25-17-4-2-3-16(13-17)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,25,26)
InChIKeyHIAWURCESVNHIP-UHFFFAOYSA-N
XLogP5.32
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58910961) is 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CN1CCN(c2ccc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is HIAWURCESVNHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c1-27-9-11-28(12-10-27)18-7-5-15(6-8-18)19-14-29-20(26-19)25-17-4-2-3-16(13-17)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,25,26).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 418.49 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58910961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).