N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C20H22N2O2S — CID 1100441

IUPACN-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=Cc1cccs1)C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(16-9-4-3-5-10-16)21-18(15-17-11-8-14-25-17)20(24)22-12-6-1-2-7-13-22/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,21,23)
InChIKeyZKUCFIMLEGIVEM-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.92
Rot. Bonds4

About N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 1100441) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID1100441
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC NameN-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=Cc1cccs1)C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(16-9-4-3-5-10-16)21-18(15-17-11-8-14-25-17)20(24)22-12-6-1-2-7-13-22/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,21,23)
InChIKeyZKUCFIMLEGIVEM-UHFFFAOYSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6537272
N-[(Z)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7918742
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
N-(3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl)thiophene-2-carboxamide
CID 2909276
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7386626
ethyl 4-(2-benzamido-3-thiophen-2-ylprop-2-enoyl)piperazine-1-carboxylate
CID 997455
N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884
N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7005428
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 1100441) is N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NC(=Cc1cccs1)C(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is ZKUCFIMLEGIVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(16-9-4-3-5-10-16)21-18(15-17-11-8-14-25-17)20(24)22-12-6-1-2-7-13-22/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,21,23).
What are the key properties of N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 354.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1100441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).