N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide

C27H32N4OS — CID 174590649

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide
SMILES[H]/N=C(/Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)[C@@H](CC)C/C(CCC)=N/[H]
InChIInChI=1S/C27H32N4OS/c1-3-6-22(28)16-19(4-2)24(30)15-18-8-10-20(11-9-18)27(32)31-25-17-21(12-13-23(25)29)26-7-5-14-33-26/h5,7-14,17,19,28,30H,3-4,6,15-16,29H2,1-2H3,(H,31,32)/b28-22+,30-24-/t19-/m0/s1
InChIKeyOYNQNDHXMSSGTB-QVOQQCRGSA-N
MW460.65 g/mol
LogP7.05
Rot. Bonds11

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide (PubChem CID 174590649) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide
PubChem CID174590649
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide
SMILES[H]/N=C(/Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)[C@@H](CC)C/C(CCC)=N/[H]
InChIInChI=1S/C27H32N4OS/c1-3-6-22(28)16-19(4-2)24(30)15-18-8-10-20(11-9-18)27(32)31-25-17-21(12-13-23(25)29)26-7-5-14-33-26/h5,7-14,17,19,28,30H,3-4,6,15-16,29H2,1-2H3,(H,31,32)/b28-22+,30-24-/t19-/m0/s1
InChIKeyOYNQNDHXMSSGTB-QVOQQCRGSA-N
XLogP7.05
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
4-[2-amino-3-(ethylamino)-3-oxopropyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 76625451
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-[ethoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614034
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-oxo-5-trimethylsilylpentyl)benzamide
CID 58283988
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
CID 69039696
N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
CID 174575858

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide (CID 174590649) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide is [H]/N=C(/Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)[C@@H](CC)C/C(CCC)=N/[H].
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide?
The InChIKey is OYNQNDHXMSSGTB-QVOQQCRGSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-3-6-22(28)16-19(4-2)24(30)15-18-8-10-20(11-9-18)27(32)31-25-17-21(12-13-23(25)29)26-7-5-14-33-26/h5,7-14,17,19,28,30H,3-4,6,15-16,29H2,1-2H3,(H,31,32)/b28-22+,30-24-/t19-/m0/s1.
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide has a molecular weight of 460.65 g/mol, XLogP of 7.05, 11 rotatable bonds, 4 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-[(3S)-3-ethyl-2,5-diiminooctyl]benzamide is sourced from PubChem (CID 174590649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).