(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C24H22FN3O4S2 — CID 39915266

IUPAC(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1
InChIInChI=1S/C24H22FN3O4S2/c1-15-12-28(13-16(2)32-15)34(30,31)20-9-5-18(6-10-20)23(29)21(11-26)24-27-22(14-33-24)17-3-7-19(25)8-4-17/h3-10,14-16,21H,12-13H2,1-2H3/t15-,16-,21-/m1/s1
InChIKeyFBAYATNHQDKOIW-WHSLLNHNSA-N
MW499.59 g/mol
LogP4.24
Rot. Bonds6

About (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 39915266) has the molecular formula C24H22FN3O4S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
PubChem CID39915266
Molecular FormulaC24H22FN3O4S2
Molecular Weight499.59 g/mol
Exact Mass499.10
IUPAC Name(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1
InChIInChI=1S/C24H22FN3O4S2/c1-15-12-28(13-16(2)32-15)34(30,31)20-9-5-18(6-10-20)23(29)21(11-26)24-27-22(14-33-24)17-3-7-19(25)8-4-17/h3-10,14-16,21H,12-13H2,1-2H3/t15-,16-,21-/m1/s1
InChIKeyFBAYATNHQDKOIW-WHSLLNHNSA-N
XLogP4.24
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 39915266) is (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[C@@H](C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1.
What is the InChIKey of (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The InChIKey is FBAYATNHQDKOIW-WHSLLNHNSA-N. The full InChI is InChI=1S/C24H22FN3O4S2/c1-15-12-28(13-16(2)32-15)34(30,31)20-9-5-18(6-10-20)23(29)21(11-26)24-27-22(14-33-24)17-3-7-19(25)8-4-17/h3-10,14-16,21H,12-13H2,1-2H3/t15-,16-,21-/m1/s1.
What are the key properties of (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
(2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 499.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 39915266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).