(E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide

C26H29N3O3S — CID 127040844

IUPAC(E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESCCOc1cc(C)c(-c2csc(NC(=O)/C=C/c3ccc(N4CCOCC4)cc3)n2)c(C)c1
InChIInChI=1S/C26H29N3O3S/c1-4-32-22-15-18(2)25(19(3)16-22)23-17-33-26(27-23)28-24(30)10-7-20-5-8-21(9-6-20)29-11-13-31-14-12-29/h5-10,15-17H,4,11-14H2,1-3H3,(H,27,28,30)/b10-7+
InChIKeyWDDXWZKKVSEGMB-JXMROGBWSA-N
MW463.60 g/mol
LogP5.31
Rot. Bonds7

About (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide

(E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 127040844) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID127040844
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name(E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESCCOc1cc(C)c(-c2csc(NC(=O)/C=C/c3ccc(N4CCOCC4)cc3)n2)c(C)c1
InChIInChI=1S/C26H29N3O3S/c1-4-32-22-15-18(2)25(19(3)16-22)23-17-33-26(27-23)28-24(30)10-7-20-5-8-21(9-6-20)29-11-13-31-14-12-29/h5-10,15-17H,4,11-14H2,1-3H3,(H,27,28,30)/b10-7+
InChIKeyWDDXWZKKVSEGMB-JXMROGBWSA-N
XLogP5.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide (CID 127040844) is (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide is CCOc1cc(C)c(-c2csc(NC(=O)/C=C/c3ccc(N4CCOCC4)cc3)n2)c(C)c1.
What is the InChIKey of (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is WDDXWZKKVSEGMB-JXMROGBWSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-4-32-22-15-18(2)25(19(3)16-22)23-17-33-26(27-23)28-24(30)10-7-20-5-8-21(9-6-20)29-11-13-31-14-12-29/h5-10,15-17H,4,11-14H2,1-3H3,(H,27,28,30)/b10-7+.
What are the key properties of (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide?
(E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 463.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 127040844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).