4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile

C21H26N4O2S — CID 177213875

IUPAC4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCCOCC(=O)N1CCC[C@H](CNCc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIInChI=1S/C21H26N4O2S/c1-2-27-14-21(26)25-9-3-4-17(13-25)11-23-12-20-24-19(15-28-20)18-7-5-16(10-22)6-8-18/h5-8,15,17,23H,2-4,9,11-14H2,1H3/t17-/m1/s1
InChIKeyFVVPVWFDHJCHRW-QGZVFWFLSA-N
MW398.53 g/mol
LogP3.05
Rot. Bonds8

About 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 177213875) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID177213875
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCCOCC(=O)N1CCC[C@H](CNCc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIInChI=1S/C21H26N4O2S/c1-2-27-14-21(26)25-9-3-4-17(13-25)11-23-12-20-24-19(15-28-20)18-7-5-16(10-22)6-8-18/h5-8,15,17,23H,2-4,9,11-14H2,1H3/t17-/m1/s1
InChIKeyFVVPVWFDHJCHRW-QGZVFWFLSA-N
XLogP3.05
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile (CID 177213875) is 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile is CCOCC(=O)N1CCC[C@H](CNCc2nc(-c3ccc(C#N)cc3)cs2)C1.
What is the InChIKey of 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is FVVPVWFDHJCHRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-2-27-14-21(26)25-9-3-4-17(13-25)11-23-12-20-24-19(15-28-20)18-7-5-16(10-22)6-8-18/h5-8,15,17,23H,2-4,9,11-14H2,1H3/t17-/m1/s1.
What are the key properties of 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 398.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 177213875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).