4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline

C16H21FN4S — CID 159141750

IUPAC4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(F)c(-c3cscn3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C16H21FN4S/c1-10-6-21(7-11(2)20(10)3)16-5-13(17)12(4-14(16)18)15-8-22-9-19-15/h4-5,8-11H,6-7,18H2,1-3H3/t10-,11+
InChIKeyRKCOXARZGXRFLG-PHIMTYICSA-N
MW320.44 g/mol
LogP3.06
Rot. Bonds2

About 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline

4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline (PubChem CID 159141750) has the molecular formula C16H21FN4S and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
PubChem CID159141750
Molecular FormulaC16H21FN4S
Molecular Weight320.44 g/mol
Exact Mass320.15
IUPAC Name4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(F)c(-c3cscn3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C16H21FN4S/c1-10-6-21(7-11(2)20(10)3)16-5-13(17)12(4-14(16)18)15-8-22-9-19-15/h4-5,8-11H,6-7,18H2,1-3H3/t10-,11+
InChIKeyRKCOXARZGXRFLG-PHIMTYICSA-N
XLogP3.06
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 169052114
4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine
CID 169052036
4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007
5-(trifluoromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543002
5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane
CID 160861035
5-chloro-2-(1,3-thiazol-4-yl)aniline
CID 130774740
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 138541975
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 138541974
4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
CID 138458150
5-bromo-2-(2,6-dimethylmorpholin-4-yl)-4-fluoroaniline
CID 66110674
6-chloro-3-[3-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]imidazo[1,2-b]pyridazine
CID 89494185

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
The IUPAC name of 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline (CID 159141750) is 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline.
What is the SMILES notation for 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
The canonical SMILES for 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline is C[C@@H]1CN(c2cc(F)c(-c3cscn3)cc2N)C[C@H](C)N1C.
What is the InChIKey of 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
The InChIKey is RKCOXARZGXRFLG-PHIMTYICSA-N. The full InChI is InChI=1S/C16H21FN4S/c1-10-6-21(7-11(2)20(10)3)16-5-13(17)12(4-14(16)18)15-8-22-9-19-15/h4-5,8-11H,6-7,18H2,1-3H3/t10-,11+.
What are the key properties of 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline?
4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline has a molecular weight of 320.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline is sourced from PubChem (CID 159141750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).