3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile

C28H34N6OS — CID 123138501

IUPAC3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile
SMILESC=C(C(C#N)c1nc2cnc(C)cc2s1)N(C)C(N=CC)OCc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C28H34N6OS/c1-5-30-28(35-19-23-11-9-10-22(15-23)18-34-12-7-6-8-13-34)33(4)21(3)24(16-29)27-32-25-17-31-20(2)14-26(25)36-27/h5,9-11,14-15,17,24,28H,3,6-8,12-13,18-19H2,1-2,4H3
InChIKeyDYRKOFHACBSQEY-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.63
Rot. Bonds10

About 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile

3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile (PubChem CID 123138501) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile.

Molecular Properties

Compound Name3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile
PubChem CID123138501
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC Name3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile
SMILESC=C(C(C#N)c1nc2cnc(C)cc2s1)N(C)C(N=CC)OCc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C28H34N6OS/c1-5-30-28(35-19-23-11-9-10-22(15-23)18-34-12-7-6-8-13-34)33(4)21(3)24(16-29)27-32-25-17-31-20(2)14-26(25)36-27/h5,9-11,14-15,17,24,28H,3,6-8,12-13,18-19H2,1-2,4H3
InChIKeyDYRKOFHACBSQEY-UHFFFAOYSA-N
XLogP5.63
TPSA77.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile?
The IUPAC name of 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile (CID 123138501) is 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile.
What is the SMILES notation for 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile?
The canonical SMILES for 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile is C=C(C(C#N)c1nc2cnc(C)cc2s1)N(C)C(N=CC)OCc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile?
The InChIKey is DYRKOFHACBSQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-5-30-28(35-19-23-11-9-10-22(15-23)18-34-12-7-6-8-13-34)33(4)21(3)24(16-29)27-32-25-17-31-20(2)14-26(25)36-27/h5,9-11,14-15,17,24,28H,3,6-8,12-13,18-19H2,1-2,4H3.
What are the key properties of 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile?
3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile has a molecular weight of 502.69 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(ethylideneamino)-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]methyl]-methylamino]-2-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)but-3-enenitrile is sourced from PubChem (CID 123138501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).