N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

C22H21FN4OS — CID 56659627

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCOc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21FN4OS/c1-14-12-27(13-25-14)19-9-6-17(10-20(19)28-3)21-11-24-22(29-21)26-15(2)16-4-7-18(23)8-5-16/h4-13,15H,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyMQWYRZOYJKGVFJ-HNNXBMFYSA-N
MW408.50 g/mol
LogP5.63
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 56659627) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID56659627
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCOc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H21FN4OS/c1-14-12-27(13-25-14)19-9-6-17(10-20(19)28-3)21-11-24-22(29-21)26-15(2)16-4-7-18(23)8-5-16/h4-13,15H,1-3H3,(H,24,26)/t15-/m0/s1
InChIKeyMQWYRZOYJKGVFJ-HNNXBMFYSA-N
XLogP5.63
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 56659627) is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is MQWYRZOYJKGVFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-14-12-27(13-25-14)19-9-6-17(10-20(19)28-3)21-11-24-22(29-21)26-15(2)16-4-7-18(23)8-5-16/h4-13,15H,1-3H3,(H,24,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 408.50 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 56659627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).