4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine

C18H25FN4S — CID 118909472

IUPAC4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine
SMILESCCc1cc(F)cc(-c2nc(N)sc2N2CCN(C)C(C)(C)C2)c1
InChIInChI=1S/C18H25FN4S/c1-5-12-8-13(10-14(19)9-12)15-16(24-17(20)21-15)23-7-6-22(4)18(2,3)11-23/h8-10H,5-7,11H2,1-4H3,(H2,20,21)
InChIKeyONIOTXXDOXTSRY-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.62
Rot. Bonds3

About 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine

4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine (PubChem CID 118909472) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine
PubChem CID118909472
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine
SMILESCCc1cc(F)cc(-c2nc(N)sc2N2CCN(C)C(C)(C)C2)c1
InChIInChI=1S/C18H25FN4S/c1-5-12-8-13(10-14(19)9-12)15-16(24-17(20)21-15)23-7-6-22(4)18(2,3)11-23/h8-10H,5-7,11H2,1-4H3,(H2,20,21)
InChIKeyONIOTXXDOXTSRY-UHFFFAOYSA-N
XLogP3.62
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine (CID 118909472) is 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine is CCc1cc(F)cc(-c2nc(N)sc2N2CCN(C)C(C)(C)C2)c1.
What is the InChIKey of 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine?
The InChIKey is ONIOTXXDOXTSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-5-12-8-13(10-14(19)9-12)15-16(24-17(20)21-15)23-7-6-22(4)18(2,3)11-23/h8-10H,5-7,11H2,1-4H3,(H2,20,21).
What are the key properties of 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine?
4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine has a molecular weight of 348.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-5-fluorophenyl)-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 118909472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).