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

C26H30N4OS — CID 25218555

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C26H30N4OS/c27-22-9-8-21(24-3-1-16-32-24)17-23(22)29-25(31)20-6-4-19(5-7-20)18-30-14-11-26(12-15-30)10-2-13-28-26/h1,3-9,16-17,28H,2,10-15,18,27H2,(H,29,31)
InChIKeySTMBXLNGRWZRFX-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.97
Rot. Bonds5

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

N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide (PubChem CID 25218555) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
PubChem CID25218555
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1
InChIInChI=1S/C26H30N4OS/c27-22-9-8-21(24-3-1-16-32-24)17-23(22)29-25(31)20-6-4-19(5-7-20)18-30-14-11-26(12-15-30)10-2-13-28-26/h1,3-9,16-17,28H,2,10-15,18,27H2,(H,29,31)
InChIKeySTMBXLNGRWZRFX-UHFFFAOYSA-N
XLogP4.97
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.97
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]decan-8-ylmethyl)benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide (CID 25218555) is N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
The InChIKey is STMBXLNGRWZRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c27-22-9-8-21(24-3-1-16-32-24)17-23(22)29-25(31)20-6-4-19(5-7-20)18-30-14-11-26(12-15-30)10-2-13-28-26/h1,3-9,16-17,28H,2,10-15,18,27H2,(H,29,31).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-(1,8-diazaspiro[4.5]decan-8-ylmethyl)benzamide has a molecular weight of 446.62 g/mol, XLogP of 4.97, 5 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]decan-8-ylmethyl)benzamide is sourced from PubChem (CID 25218555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).