(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H26N4O3S — CID 8811375

IUPAC(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1N/C=C(\C#N)c1nc(C)cs1
InChIInChI=1S/C21H26N4O3S/c1-4-27-19-11-18(25-6-8-26-9-7-25)20(28-5-2)10-17(19)23-13-16(12-22)21-24-15(3)14-29-21/h10-11,13-14,23H,4-9H2,1-3H3/b16-13+
InChIKeyHJEIVGNFYSGZHY-DTQAZKPQSA-N
MW414.53 g/mol
LogP4.06
Rot. Bonds8

About (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811375) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8811375
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1N/C=C(\C#N)c1nc(C)cs1
InChIInChI=1S/C21H26N4O3S/c1-4-27-19-11-18(25-6-8-26-9-7-25)20(28-5-2)10-17(19)23-13-16(12-22)21-24-15(3)14-29-21/h10-11,13-14,23H,4-9H2,1-3H3/b16-13+
InChIKeyHJEIVGNFYSGZHY-DTQAZKPQSA-N
XLogP4.06
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dimorpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812608
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile
CID 8811726
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(1Z)-2-amino-N-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980151
1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-propan-2-ylthiourea
CID 8627378
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 3691440
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzenesulfonamide
CID 2747437

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811375) is (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1cc(N2CCOCC2)c(OCC)cc1N/C=C(\C#N)c1nc(C)cs1.
What is the InChIKey of (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is HJEIVGNFYSGZHY-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-27-19-11-18(25-6-8-26-9-7-25)20(28-5-2)10-17(19)23-13-16(12-22)21-24-15(3)14-29-21/h10-11,13-14,23H,4-9H2,1-3H3/b16-13+.
What are the key properties of (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 414.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).