(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide

C21H24N4O2S — CID 8866605

IUPAC(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-2-3-9-23-20(26)17(15-22)14-18-19(16-7-5-4-6-8-16)24-21(28-18)25-10-12-27-13-11-25/h4-8,14H,2-3,9-13H2,1H3,(H,23,26)/b17-14+
InChIKeyKVZHEROACVIIDP-SAPNQHFASA-N
MW396.52 g/mol
LogP3.47
Rot. Bonds7

About (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 8866605) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID8866605
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-2-3-9-23-20(26)17(15-22)14-18-19(16-7-5-4-6-8-16)24-21(28-18)25-10-12-27-13-11-25/h4-8,14H,2-3,9-13H2,1H3,(H,23,26)/b17-14+
InChIKeyKVZHEROACVIIDP-SAPNQHFASA-N
XLogP3.47
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile
CID 2423405
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propylprop-2-enamide
CID 108820360
(E)-2-cyano-3-(2-morpholin-4-ylpyrimidin-5-yl)-N-(2-phenylethyl)prop-2-enamide
CID 52683223
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-1-(4-fluorophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 8856182
(E)-N-(2-aminophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 155531820
(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 52683296
4-fluoro-N-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]aniline
CID 3405666
2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide
CID 6904363
2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide
CID 6904472
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide (CID 8866605) is (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1sc(N2CCOCC2)nc1-c1ccccc1.
What is the InChIKey of (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is KVZHEROACVIIDP-SAPNQHFASA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-3-9-23-20(26)17(15-22)14-18-19(16-7-5-4-6-8-16)24-21(28-18)25-10-12-27-13-11-25/h4-8,14H,2-3,9-13H2,1H3,(H,23,26)/b17-14+.
What are the key properties of (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 396.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 8866605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).