(E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C18H20N2O2S — CID 96525896

IUPAC(E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(/C=C/C(=O)N2C[C@H](c3ccccc3)OC[C@@H]2C)s1
InChIInChI=1S/C18H20N2O2S/c1-13-12-22-17(15-6-4-3-5-7-15)11-20(13)18(21)9-8-16-10-19-14(2)23-16/h3-10,13,17H,11-12H2,1-2H3/b9-8+/t13-,17+/m0/s1
InChIKeyPBAQKDPPZOWQOZ-YTDHAIJISA-N
MW328.44 g/mol
LogP3.45
Rot. Bonds3

About (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 96525896) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID96525896
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(/C=C/C(=O)N2C[C@H](c3ccccc3)OC[C@@H]2C)s1
InChIInChI=1S/C18H20N2O2S/c1-13-12-22-17(15-6-4-3-5-7-15)11-20(13)18(21)9-8-16-10-19-14(2)23-16/h3-10,13,17H,11-12H2,1-2H3/b9-8+/t13-,17+/m0/s1
InChIKeyPBAQKDPPZOWQOZ-YTDHAIJISA-N
XLogP3.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5R)-5-methyl-2-phenylmorpholin-4-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 124619460
5-[(2S,5S)-5-methyl-2-phenylmorpholine-4-carbonyl]pyridine-2-carboxylic acid
CID 124696561
[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 124711560
(4-bromophenyl)-(5-methyl-2-phenylmorpholin-4-yl)methanone
CID 110369319
2-(4-fluorophenyl)-1-(5-methyl-2-phenylmorpholin-4-yl)ethanone
CID 110369331
(4-methoxyphenyl)-(5-methyl-2-phenylmorpholin-4-yl)methanone
CID 110369323
[(2R,5S)-5-methyl-2-phenylmorpholin-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 97184797
2-methyl-3-(methylamino)-1-(5-methyl-2-phenylmorpholin-4-yl)propan-1-one
CID 119769860
(3,5-dimethoxyphenyl)-(5-methyl-2-phenylmorpholin-4-yl)methanone
CID 110369324
2-[(2S,5R)-5-methyl-2-phenylmorpholin-4-yl]acetic acid
CID 125130227
2-(5-methyl-2-phenylmorpholin-4-yl)acetic acid
CID 119135239
2-[4-[(2S,5R)-5-methyl-2-phenylmorpholine-4-carbonyl]triazol-1-yl]acetic acid
CID 166303132

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 96525896) is (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ncc(/C=C/C(=O)N2C[C@H](c3ccccc3)OC[C@@H]2C)s1.
What is the InChIKey of (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is PBAQKDPPZOWQOZ-YTDHAIJISA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13-12-22-17(15-6-4-3-5-7-15)11-20(13)18(21)9-8-16-10-19-14(2)23-16/h3-10,13,17H,11-12H2,1-2H3/b9-8+/t13-,17+/m0/s1.
What are the key properties of (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 328.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,5S)-5-methyl-2-phenylmorpholin-4-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 96525896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).