N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

C22H24N2O3S — CID 125052901

IUPACN-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C22H24N2O3S/c1-27-17-8-6-15(7-9-17)21(25)24-20(13-18-3-2-10-28-18)22(26)23-19-12-14-4-5-16(19)11-14/h2-3,6-10,13-14,16,19H,4-5,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t14-,16-,19+/m0/s1
InChIKeyJNZYAWPNTJIPJD-DBHHCQKHSA-N
MW396.51 g/mol
LogP3.83
Rot. Bonds6

About N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 125052901) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID125052901
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC NameN-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C22H24N2O3S/c1-27-17-8-6-15(7-9-17)21(25)24-20(13-18-3-2-10-28-18)22(26)23-19-12-14-4-5-16(19)11-14/h2-3,6-10,13-14,16,19H,4-5,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t14-,16-,19+/m0/s1
InChIKeyJNZYAWPNTJIPJD-DBHHCQKHSA-N
XLogP3.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide 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-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100535900
N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 125053758
N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 125063861
4-methoxy-N-[(Z)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133162740
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
4-methoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-(2,4,4-trimethylpentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 100545007
4-methoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100509771
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100764500
4-methoxy-N-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7005428
N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100565807
N-[(Z)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22783612

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (CID 125052901) is N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is JNZYAWPNTJIPJD-DBHHCQKHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-27-17-8-6-15(7-9-17)21(25)24-20(13-18-3-2-10-28-18)22(26)23-19-12-14-4-5-16(19)11-14/h2-3,6-10,13-14,16,19H,4-5,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t14-,16-,19+/m0/s1.
What are the key properties of N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 396.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 125052901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).