(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H25N5O2S — CID 8812608

IUPAC(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccc(N3CCOCC3)cc2N2CCOCC2)n1
InChIInChI=1S/C21H25N5O2S/c1-16-15-29-21(24-16)17(13-22)14-23-19-3-2-18(25-4-8-27-9-5-25)12-20(19)26-6-10-28-11-7-26/h2-3,12,14-15,23H,4-11H2,1H3/b17-14+
InChIKeyXDTKFNPUVVJDAG-SAPNQHFASA-N
MW411.53 g/mol
LogP3.10
Rot. Bonds5

About (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812608) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8812608
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccc(N3CCOCC3)cc2N2CCOCC2)n1
InChIInChI=1S/C21H25N5O2S/c1-16-15-29-21(24-16)17(13-22)14-23-19-3-2-18(25-4-8-27-9-5-25)12-20(19)26-6-10-28-11-7-26/h2-3,12,14-15,23H,4-11H2,1H3/b17-14+
InChIKeyXDTKFNPUVVJDAG-SAPNQHFASA-N
XLogP3.10
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811375
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
(E)-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812012
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524
N-(2,4-dimorpholin-4-ylphenyl)-6-methylpyridine-3-carboxamide
CID 18149073
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-morpholin-4-ylphenyl)acetamide
CID 110675165
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 8811379
(E)-3-[[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812301
4-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]benzohydrazide
CID 8811780

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812608) is (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2ccc(N3CCOCC3)cc2N2CCOCC2)n1.
What is the InChIKey of (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XDTKFNPUVVJDAG-SAPNQHFASA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-16-15-29-21(24-16)17(13-22)14-23-19-3-2-18(25-4-8-27-9-5-25)12-20(19)26-6-10-28-11-7-26/h2-3,12,14-15,23H,4-11H2,1H3/b17-14+.
What are the key properties of (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 411.53 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).