N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C24H24N2O3S — CID 100750099

IUPACN-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17-10-12-20(13-11-17)29-16-18(2)25-24(28)22(15-21-9-6-14-30-21)26-23(27)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,25,28)(H,26,27)/b22-15-/t18-/m1/s1
InChIKeyQXAHEGPNMZXGJR-OSVNEOKWSA-N
MW420.53 g/mol
LogP4.41
Rot. Bonds8

About N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100750099) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100750099
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17-10-12-20(13-11-17)29-16-18(2)25-24(28)22(15-21-9-6-14-30-21)26-23(27)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,25,28)(H,26,27)/b22-15-/t18-/m1/s1
InChIKeyQXAHEGPNMZXGJR-OSVNEOKWSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(Z)-3-[1-(4-methylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184847
N-[(Z)-3-[1-(3,4-dimethylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133185059
3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100602166
N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100636467
N-[(Z)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133199542
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682
3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184749
3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184677
4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133201596
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(1-phenoxypropan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133160677
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100557918

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100750099) is N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is QXAHEGPNMZXGJR-OSVNEOKWSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17-10-12-20(13-11-17)29-16-18(2)25-24(28)22(15-21-9-6-14-30-21)26-23(27)19-7-4-3-5-8-19/h3-15,18H,16H2,1-2H3,(H,25,28)(H,26,27)/b22-15-/t18-/m1/s1.
What are the key properties of N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 420.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100750099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).