N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide

C25H25N3O3S — CID 139460401

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2C(=O)CCCC23COC3)cc1
InChIInChI=1S/C25H25N3O3S/c26-20-10-9-19(22-3-2-12-32-22)13-21(20)27-24(30)18-7-5-17(6-8-18)14-28-23(29)4-1-11-25(28)15-31-16-25/h2-3,5-10,12-13H,1,4,11,14-16,26H2,(H,27,30)
InChIKeyJETFINCWLULJJO-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.53
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide (PubChem CID 139460401) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide
PubChem CID139460401
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2C(=O)CCCC23COC3)cc1
InChIInChI=1S/C25H25N3O3S/c26-20-10-9-19(22-3-2-12-32-22)13-21(20)27-24(30)18-7-5-17(6-8-18)14-28-23(29)4-1-11-25(28)15-31-16-25/h2-3,5-10,12-13H,1,4,11,14-16,26H2,(H,27,30)
InChIKeyJETFINCWLULJJO-UHFFFAOYSA-N
XLogP4.53
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide
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N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
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N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]methyl]benzamide
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[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
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1-[[4-[1-(2-amino-5-thiophen-2-ylanilino)ethenyl]phenyl]methyl]pyrrolidine-2,5-dione
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N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide (CID 139460401) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2C(=O)CCCC23COC3)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide?
The InChIKey is JETFINCWLULJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c26-20-10-9-19(22-3-2-12-32-22)13-21(20)27-24(30)18-7-5-17(6-8-18)14-28-23(29)4-1-11-25(28)15-31-16-25/h2-3,5-10,12-13H,1,4,11,14-16,26H2,(H,27,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(6-oxo-2-oxa-5-azaspiro[3.5]nonan-5-yl)methyl]benzamide is sourced from PubChem (CID 139460401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).