N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide

C23H22ClN3O3S — CID 28934845

IUPACN-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESC/C(=N/NC(=O)COc1ccc(Cl)c(C)c1)c1cccc(NC(=O)c2sccc2C)c1
InChIInChI=1S/C23H22ClN3O3S/c1-14-9-10-31-22(14)23(29)25-18-6-4-5-17(12-18)16(3)26-27-21(28)13-30-19-7-8-20(24)15(2)11-19/h4-12H,13H2,1-3H3,(H,25,29)(H,27,28)/b26-16-
InChIKeyCPRIEAITJNGLOP-QQXSKIMKSA-N
MW455.97 g/mol
LogP5.19
Rot. Bonds7

About N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide

N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 28934845) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID28934845
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESC/C(=N/NC(=O)COc1ccc(Cl)c(C)c1)c1cccc(NC(=O)c2sccc2C)c1
InChIInChI=1S/C23H22ClN3O3S/c1-14-9-10-31-22(14)23(29)25-18-6-4-5-17(12-18)16(3)26-27-21(28)13-30-19-7-8-20(24)15(2)11-19/h4-12H,13H2,1-3H3,(H,25,29)(H,27,28)/b26-16-
InChIKeyCPRIEAITJNGLOP-QQXSKIMKSA-N
XLogP5.19
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 6178293
4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 5007184
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17194482
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 26158805
2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9316726
N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6022276
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 9316764
2-(3,4-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 71950740
2-fluoro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6015269
N-[3-[acetyl(methyl)amino]phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 46761769
2-(4-chloro-3-methylphenoxy)-N-(3-iodophenyl)acetamide
CID 1343394

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide (CID 28934845) is N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide is C/C(=N/NC(=O)COc1ccc(Cl)c(C)c1)c1cccc(NC(=O)c2sccc2C)c1.
What is the InChIKey of N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is CPRIEAITJNGLOP-QQXSKIMKSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14-9-10-31-22(14)23(29)25-18-6-4-5-17(12-18)16(3)26-27-21(28)13-30-19-7-8-20(24)15(2)11-19/h4-12H,13H2,1-3H3,(H,25,29)(H,27,28)/b26-16-.
What are the key properties of N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide?
N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 28934845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).