N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide

C33H41N3O2S — CID 144995732

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide
SMILESCCC(CCN1CCOCC1)C/C(=C\c1cc(C(=O)Nc2cc(-c3cccs3)ccc2N)ccc1C)C1CC1
InChIInChI=1S/C33H41N3O2S/c1-3-24(12-13-36-14-16-38-17-15-36)19-29(25-8-9-25)21-28-20-27(7-6-23(28)2)33(37)35-31-22-26(10-11-30(31)34)32-5-4-18-39-32/h4-7,10-11,18,20-22,24-25H,3,8-9,12-17,19,34H2,1-2H3,(H,35,37)/b29-21+
InChIKeyUFPFCUISWGDZDX-XHLNEMQHSA-N
MW543.78 g/mol
LogP7.49
Rot. Bonds11

About N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide

N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide (PubChem CID 144995732) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide
PubChem CID144995732
Molecular FormulaC33H41N3O2S
Molecular Weight543.78 g/mol
Exact Mass543.29
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide
SMILESCCC(CCN1CCOCC1)C/C(=C\c1cc(C(=O)Nc2cc(-c3cccs3)ccc2N)ccc1C)C1CC1
InChIInChI=1S/C33H41N3O2S/c1-3-24(12-13-36-14-16-38-17-15-36)19-29(25-8-9-25)21-28-20-27(7-6-23(28)2)33(37)35-31-22-26(10-11-30(31)34)32-5-4-18-39-32/h4-7,10-11,18,20-22,24-25H,3,8-9,12-17,19,34H2,1-2H3,(H,35,37)/b29-21+
InChIKeyUFPFCUISWGDZDX-XHLNEMQHSA-N
XLogP7.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide (CID 144995732) is N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide is CCC(CCN1CCOCC1)C/C(=C\c1cc(C(=O)Nc2cc(-c3cccs3)ccc2N)ccc1C)C1CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide?
The InChIKey is UFPFCUISWGDZDX-XHLNEMQHSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-3-24(12-13-36-14-16-38-17-15-36)19-29(25-8-9-25)21-28-20-27(7-6-23(28)2)33(37)35-31-22-26(10-11-30(31)34)32-5-4-18-39-32/h4-7,10-11,18,20-22,24-25H,3,8-9,12-17,19,34H2,1-2H3,(H,35,37)/b29-21+.
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide has a molecular weight of 543.78 g/mol, XLogP of 7.49, 11 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)-3-[(E)-2-cyclopropyl-4-ethyl-6-morpholin-4-ylhex-1-enyl]-4-methylbenzamide is sourced from PubChem (CID 144995732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).