N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide

C26H28N4O2S — CID 25218560

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C26H28N4O2S/c27-21-9-8-20(23-3-1-16-33-23)17-22(21)29-24(31)18-4-6-19(7-5-18)25(32)30-14-11-26(12-15-30)10-2-13-28-26/h1,3-9,16-17,28H,2,10-15,27H2,(H,29,31)
InChIKeyWCEOPTGJGVGALC-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.61
Rot. Bonds4

About N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide (PubChem CID 25218560) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide
PubChem CID25218560
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C26H28N4O2S/c27-21-9-8-20(23-3-1-16-33-23)17-22(21)29-24(31)18-4-6-19(7-5-18)25(32)30-14-11-26(12-15-30)10-2-13-28-26/h1,3-9,16-17,28H,2,10-15,27H2,(H,29,31)
InChIKeyWCEOPTGJGVGALC-UHFFFAOYSA-N
XLogP4.61
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide (CID 25218560) is N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide?
The InChIKey is WCEOPTGJGVGALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c27-21-9-8-20(23-3-1-16-33-23)17-22(21)29-24(31)18-4-6-19(7-5-18)25(32)30-14-11-26(12-15-30)10-2-13-28-26/h1,3-9,16-17,28H,2,10-15,27H2,(H,29,31).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide has a molecular weight of 460.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 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-(1,8-diazaspiro[4.5]decane-8-carbonyl)benzamide is sourced from PubChem (CID 25218560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).