N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

C21H22N4O3S2 — CID 53261835

IUPACN-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)s1
InChIInChI=1S/C21H22N4O3S2/c26-19(22-7-8-25-9-11-28-12-10-25)15-3-1-14(2-4-15)18-6-5-16(30-18)13-17-20(27)24-21(29)23-17/h1-6,13H,7-12H2,(H,22,26)(H2,23,24,27,29)/b17-13+
InChIKeyVQVWNSAKTCLDBG-GHRIWEEISA-N
MW442.57 g/mol
LogP1.82
Rot. Bonds6

About N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 53261835) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID53261835
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)s1
InChIInChI=1S/C21H22N4O3S2/c26-19(22-7-8-25-9-11-28-12-10-25)15-3-1-14(2-4-15)18-6-5-16(30-18)13-17-20(27)24-21(29)23-17/h1-6,13H,7-12H2,(H,22,26)(H2,23,24,27,29)/b17-13+
InChIKeyVQVWNSAKTCLDBG-GHRIWEEISA-N
XLogP1.82
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide 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-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 53261835) is N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)s1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is VQVWNSAKTCLDBG-GHRIWEEISA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-19(22-7-8-25-9-11-28-12-10-25)15-3-1-14(2-4-15)18-6-5-16(30-18)13-17-20(27)24-21(29)23-17/h1-6,13H,7-12H2,(H,22,26)(H2,23,24,27,29)/b17-13+.
What are the key properties of N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 442.57 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 53261835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).