2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

C29H27Cl2N5O3S — CID 4292798

IUPAC2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NCCN1CCOCC1)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H27Cl2N5O3S/c30-21-8-9-23(24(31)18-21)28(37)33-25(29(38)32-10-11-35-12-14-39-15-13-35)17-20-19-36(22-5-2-1-3-6-22)34-27(20)26-7-4-16-40-26/h1-9,16-19H,10-15H2,(H,32,38)(H,33,37)
InChIKeyOIEYNJNWMAJNRY-UHFFFAOYSA-N
MW596.54 g/mol
LogP5.13
Rot. Bonds9

About 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide

2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (PubChem CID 4292798) has the molecular formula C29H27Cl2N5O3S and a molecular weight of 596.54 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
PubChem CID4292798
Molecular FormulaC29H27Cl2N5O3S
Molecular Weight596.54 g/mol
Exact Mass595.12
IUPAC Name2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
SMILESO=C(NCCN1CCOCC1)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H27Cl2N5O3S/c30-21-8-9-23(24(31)18-21)28(37)33-25(29(38)32-10-11-35-12-14-39-15-13-35)17-20-19-36(22-5-2-1-3-6-22)34-27(20)26-7-4-16-40-26/h1-9,16-19H,10-15H2,(H,32,38)(H,33,37)
InChIKeyOIEYNJNWMAJNRY-UHFFFAOYSA-N
XLogP5.13
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-ylethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2327183
N-(2-morpholin-4-ylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide;hydrochloride
CID 73242598
2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 4096397
2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 126372269
N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873960
2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 5100259
1-benzyl-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17474823
2,4-dichloro-N-[4-chloro-2-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 991469
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
CID 4555305
N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 42558342
2-chloro-N-(2-morpholin-4-ylethyl)-4-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
CID 46215292
N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6487987

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide (CID 4292798) is 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is O=C(NCCN1CCOCC1)C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
The InChIKey is OIEYNJNWMAJNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3S/c30-21-8-9-23(24(31)18-21)28(37)33-25(29(38)32-10-11-35-12-14-39-15-13-35)17-20-19-36(22-5-2-1-3-6-22)34-27(20)26-7-4-16-40-26/h1-9,16-19H,10-15H2,(H,32,38)(H,33,37).
What are the key properties of 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide?
2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide has a molecular weight of 596.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 4292798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).