(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H26ClN3O5S — CID 155537493

IUPAC(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O5S/c1-31-19-14-18(15-20(32-2)24(19)33-3)27-22(30)9-8-21-23(16-4-6-17(26)7-5-16)28-25(35-21)29-10-12-34-13-11-29/h4-9,14-15H,10-13H2,1-3H3,(H,27,30)/b9-8+
InChIKeyKDQMNWLPMNYSNX-CMDGGOBGSA-N
MW516.02 g/mol
LogP4.98
Rot. Bonds8

About (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 155537493) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID155537493
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C25H26ClN3O5S/c1-31-19-14-18(15-20(32-2)24(19)33-3)27-22(30)9-8-21-23(16-4-6-17(26)7-5-16)28-25(35-21)29-10-12-34-13-11-29/h4-9,14-15H,10-13H2,1-3H3,(H,27,30)/b9-8+
InChIKeyKDQMNWLPMNYSNX-CMDGGOBGSA-N
XLogP4.98
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 155537493) is (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is KDQMNWLPMNYSNX-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-31-19-14-18(15-20(32-2)24(19)33-3)27-22(30)9-8-21-23(16-4-6-17(26)7-5-16)28-25(35-21)29-10-12-34-13-11-29/h4-9,14-15H,10-13H2,1-3H3,(H,27,30)/b9-8+.
What are the key properties of (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 516.02 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155537493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).