2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone

C22H28ClN3O3S — CID 124990663

IUPAC2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCCCC1
InChIInChI=1S/C22H28ClN3O3S/c23-18-4-6-19(7-5-18)28-17-22(14-21(27)26-9-2-1-3-10-26)16-25(11-12-29-22)15-20-24-8-13-30-20/h4-8,13H,1-3,9-12,14-17H2/t22-/m0/s1
InChIKeyPDHJDILNASBABL-QFIPXVFZSA-N
MW450.00 g/mol
LogP3.85
Rot. Bonds7

About 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone

2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone (PubChem CID 124990663) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
PubChem CID124990663
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCCCC1
InChIInChI=1S/C22H28ClN3O3S/c23-18-4-6-19(7-5-18)28-17-22(14-21(27)26-9-2-1-3-10-26)16-25(11-12-29-22)15-20-24-8-13-30-20/h4-8,13H,1-3,9-12,14-17H2/t22-/m0/s1
InChIKeyPDHJDILNASBABL-QFIPXVFZSA-N
XLogP3.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125018103
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(5-fluoro-2-pyridinyl)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124963142
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465
2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124946705
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081835
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 110081801
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124987794
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-hydroxy-5-methylphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132767978

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone (CID 124990663) is 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCCCC1.
What is the InChIKey of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is PDHJDILNASBABL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c23-18-4-6-19(7-5-18)28-17-22(14-21(27)26-9-2-1-3-10-26)16-25(11-12-29-22)15-20-24-8-13-30-20/h4-8,13H,1-3,9-12,14-17H2/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone?
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 450.00 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124990663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).