[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone

C20H25N3O5S2 — CID 169276257

IUPAC[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CC(c2ccccc2)CN(S(=O)(=O)c2ncc(CO)s2)C1)N1CCOCC1
InChIInChI=1S/C20H25N3O5S2/c24-14-18-11-21-20(29-18)30(26,27)23-12-16(15-4-2-1-3-5-15)10-17(13-23)19(25)22-6-8-28-9-7-22/h1-5,11,16-17,24H,6-10,12-14H2/t16?,17-/m0/s1
InChIKeyGYLBFKAMOHHNPA-DJNXLDHESA-N
MW451.57 g/mol
LogP1.29
Rot. Bonds5

About [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone

[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 169276257) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID169276257
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Name[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CC(c2ccccc2)CN(S(=O)(=O)c2ncc(CO)s2)C1)N1CCOCC1
InChIInChI=1S/C20H25N3O5S2/c24-14-18-11-21-20(29-18)30(26,27)23-12-16(15-4-2-1-3-5-15)10-17(13-23)19(25)22-6-8-28-9-7-22/h1-5,11,16-17,24H,6-10,12-14H2/t16?,17-/m0/s1
InChIKeyGYLBFKAMOHHNPA-DJNXLDHESA-N
XLogP1.29
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone (CID 169276257) is [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone is O=C([C@H]1CC(c2ccccc2)CN(S(=O)(=O)c2ncc(CO)s2)C1)N1CCOCC1.
What is the InChIKey of [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is GYLBFKAMOHHNPA-DJNXLDHESA-N. The full InChI is InChI=1S/C20H25N3O5S2/c24-14-18-11-21-20(29-18)30(26,27)23-12-16(15-4-2-1-3-5-15)10-17(13-23)19(25)22-6-8-28-9-7-22/h1-5,11,16-17,24H,6-10,12-14H2/t16?,17-/m0/s1.
What are the key properties of [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 451.57 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 169276257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).