2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

C25H25N3O4S — CID 127027946

IUPAC2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESNc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C25H25N3O4S/c26-21-14-17(2-4-20(21)24(29)27-7-8-28-9-11-31-12-10-28)23-6-5-22(33-23)16-1-3-19-18(13-16)15-32-25(19)30/h1-6,13-14H,7-12,15,26H2,(H,27,29)
InChIKeyZKCPVVYGGSXAAO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.40
Rot. Bonds6

About 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide

2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (PubChem CID 127027946) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
PubChem CID127027946
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide
SMILESNc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C25H25N3O4S/c26-21-14-17(2-4-20(21)24(29)27-7-8-28-9-11-31-12-10-28)23-6-5-22(33-23)16-1-3-19-18(13-16)15-32-25(19)30/h1-6,13-14H,7-12,15,26H2,(H,27,29)
InChIKeyZKCPVVYGGSXAAO-UHFFFAOYSA-N
XLogP3.40
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The IUPAC name of 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide (CID 127027946) is 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide.
What is the SMILES notation for 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The canonical SMILES for 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is Nc1cc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)ccc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
The InChIKey is ZKCPVVYGGSXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c26-21-14-17(2-4-20(21)24(29)27-7-8-28-9-11-31-12-10-28)23-6-5-22(33-23)16-1-3-19-18(13-16)15-32-25(19)30/h1-6,13-14H,7-12,15,26H2,(H,27,29).
What are the key properties of 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide?
2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-morpholin-4-ylethyl)-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzamide is sourced from PubChem (CID 127027946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).