(1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine

C17H22FN3O2S — CID 51592328

IUPAC(1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2cnc(N3CCOCC3)s2)cc1F
InChIInChI=1S/C17H22FN3O2S/c1-12(13-3-4-16(22-2)15(18)9-13)19-10-14-11-20-17(24-14)21-5-7-23-8-6-21/h3-4,9,11-12,19H,5-8,10H2,1-2H3/t12-/m0/s1
InChIKeyGZAPQKYGAAVVDH-LBPRGKRZSA-N
MW351.45 g/mol
LogP2.98
Rot. Bonds6

About (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine

(1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine (PubChem CID 51592328) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine
PubChem CID51592328
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name(1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2cnc(N3CCOCC3)s2)cc1F
InChIInChI=1S/C17H22FN3O2S/c1-12(13-3-4-16(22-2)15(18)9-13)19-10-14-11-20-17(24-14)21-5-7-23-8-6-21/h3-4,9,11-12,19H,5-8,10H2,1-2H3/t12-/m0/s1
InChIKeyGZAPQKYGAAVVDH-LBPRGKRZSA-N
XLogP2.98
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine (CID 51592328) is (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine is COc1ccc([C@H](C)NCc2cnc(N3CCOCC3)s2)cc1F.
What is the InChIKey of (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
The InChIKey is GZAPQKYGAAVVDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-12(13-3-4-16(22-2)15(18)9-13)19-10-14-11-20-17(24-14)21-5-7-23-8-6-21/h3-4,9,11-12,19H,5-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine?
(1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine has a molecular weight of 351.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-4-methoxyphenyl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 51592328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).