[4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone

C26H28N4O5S — CID 87954663

IUPAC[4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCOCC3)cc2)sc1C(=O)C1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C26H28N4O5S/c27-25-24(23(31)22-17-33-16-21(35-22)18-4-2-1-3-5-18)36-26(29-25)28-19-6-8-20(9-7-19)34-15-12-30-10-13-32-14-11-30/h1-2,4,6-9,16-17H,3,5,10-15,27H2,(H,28,29)
InChIKeyGMRMMYIHIDWUIZ-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.37
Rot. Bonds9

About [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone

[4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone (PubChem CID 87954663) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone
PubChem CID87954663
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Name[4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCOCC3)cc2)sc1C(=O)C1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C26H28N4O5S/c27-25-24(23(31)22-17-33-16-21(35-22)18-4-2-1-3-5-18)36-26(29-25)28-19-6-8-20(9-7-19)34-15-12-30-10-13-32-14-11-30/h1-2,4,6-9,16-17H,3,5,10-15,27H2,(H,28,29)
InChIKeyGMRMMYIHIDWUIZ-UHFFFAOYSA-N
XLogP4.37
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?
The IUPAC name of [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone (CID 87954663) is [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone.
What is the SMILES notation for [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?
The canonical SMILES for [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone is Nc1nc(Nc2ccc(OCCN3CCOCC3)cc2)sc1C(=O)C1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?
The InChIKey is GMRMMYIHIDWUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c27-25-24(23(31)22-17-33-16-21(35-22)18-4-2-1-3-5-18)36-26(29-25)28-19-6-8-20(9-7-19)34-15-12-30-10-13-32-14-11-30/h1-2,4,6-9,16-17H,3,5,10-15,27H2,(H,28,29).
What are the key properties of [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone?
[4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone has a molecular weight of 508.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(2-morpholin-4-ylethoxy)anilino]-1,3-thiazol-5-yl]-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanone is sourced from PubChem (CID 87954663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).