(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide

C20H22N2O2S — CID 6234393

IUPAC(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C20H22N2O2S/c23-19(12-11-16-8-7-15-25-16)21-18-10-4-3-9-17(18)20(24)22-13-5-1-2-6-14-22/h3-4,7-12,15H,1-2,5-6,13-14H2,(H,21,23)/b12-11+
InChIKeyVIMMSVQHQGUUIM-VAWYXSNFSA-N
MW354.48 g/mol
LogP4.42
Rot. Bonds4

About (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 6234393) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID6234393
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C20H22N2O2S/c23-19(12-11-16-8-7-15-25-16)21-18-10-4-3-9-17(18)20(24)22-13-5-1-2-6-14-22/h3-4,7-12,15H,1-2,5-6,13-14H2,(H,21,23)/b12-11+
InChIKeyVIMMSVQHQGUUIM-VAWYXSNFSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.42
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

(E)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6234930
2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
CID 3063368
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
N,N'-bis[2-(piperidine-1-carbonyl)phenyl]decanediamide
CID 17080136
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
(E)-N-(3-chloro-2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 896718
N-(2-methylpropyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 18089963
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
N-(3-amino-3-oxopropyl)-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 97464350

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide (CID 6234393) is (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VIMMSVQHQGUUIM-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(12-11-16-8-7-15-25-16)21-18-10-4-3-9-17(18)20(24)22-13-5-1-2-6-14-22/h3-4,7-12,15H,1-2,5-6,13-14H2,(H,21,23)/b12-11+.
What are the key properties of (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(azepane-1-carbonyl)phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6234393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).