N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide

C23H22ClN3O3S — CID 2226884

IUPACN-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C23H22ClN3O3S/c1-15-4-5-17(14-19(15)24)25-22(28)18-13-16(26-23(29)21-3-2-12-31-21)6-7-20(18)27-8-10-30-11-9-27/h2-7,12-14H,8-11H2,1H3,(H,25,28)(H,26,29)
InChIKeyKWZHSRGJZJDHSH-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.05
Rot. Bonds5

About N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide

N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide (PubChem CID 2226884) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide
PubChem CID2226884
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1Cl
InChIInChI=1S/C23H22ClN3O3S/c1-15-4-5-17(14-19(15)24)25-22(28)18-13-16(26-23(29)21-3-2-12-31-21)6-7-20(18)27-8-10-30-11-9-27/h2-7,12-14H,8-11H2,1H3,(H,25,28)(H,26,29)
InChIKeyKWZHSRGJZJDHSH-UHFFFAOYSA-N
XLogP5.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376562
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376625
N-{2-[4-(3-Oxomorpholin-4-yl)benzoylamino]benzyl}-5-chlorothiophene-2-carboxamide
CID 25051600
N-{2-[4-(3-Oxomorpholin-4-yl)phenylcarbamoyl]benzyl}-5-chlorothiophene-2-carboxamide
CID 53317127
N-{3-[(2-Chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-YL}thiophene-2-carboxamide
CID 1174121
N-(3-chloro-4-methylphenyl)-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(4-morpholinyl)benzamide
CID 1335691
N-(4-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}phenyl)-2-thiophenecarboxamide
CID 4982458
N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[(3-thiophen-2-ylbenzoyl)amino]benzamide
CID 137660913
2-[(4-chlorophenyl)sulfanyl]-N-[2-(4-morpholinylcarbonyl)phenyl]propanamide
CID 11948783
2-[(2,6-dichlorobenzyl)sulfanyl]-N-[2-(4-morpholinylcarbonyl)phenyl]acetamide
CID 989308
N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 2320398
2-Chloro-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide
CID 3155703

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide (CID 2226884) is N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide is Cc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1Cl.
What is the InChIKey of N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide?
The InChIKey is KWZHSRGJZJDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-15-4-5-17(14-19(15)24)25-22(28)18-13-16(26-23(29)21-3-2-12-31-21)6-7-20(18)27-8-10-30-11-9-27/h2-7,12-14H,8-11H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide?
N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-methylphenyl)carbamoyl]-4-morpholin-4-ylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2226884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).