N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide

C24H28ClN4O3PS — CID 2320398

IUPACN-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide
SMILESCc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1Cl
InChIInChI=1S/C24H28ClN4O3PS/c1-17-6-7-18(15-20(17)25)27-33(31,29-10-12-32-13-11-29)22-9-8-19(28(2)3)16-21(22)26-24(30)23-5-4-14-34-23/h4-9,14-16H,10-13H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyXTEBXYNKCIMAIG-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.29
Rot. Bonds7

About N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide

N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide (PubChem CID 2320398) has the molecular formula C24H28ClN4O3PS and a molecular weight of 519.01 g/mol. Its IUPAC name is N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide
PubChem CID2320398
Molecular FormulaC24H28ClN4O3PS
Molecular Weight519.01 g/mol
Exact Mass518.13
IUPAC NameN-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide
SMILESCc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1Cl
InChIInChI=1S/C24H28ClN4O3PS/c1-17-6-7-18(15-20(17)25)27-33(31,29-10-12-32-13-11-29)22-9-8-19(28(2)3)16-21(22)26-24(30)23-5-4-14-34-23/h4-9,14-16H,10-13H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyXTEBXYNKCIMAIG-UHFFFAOYSA-N
XLogP5.29
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(dimethylamino)-2-[(4-methylanilino)-morpholin-4-ylphosphoryl]phenyl]thiophene-2-carboxamide
CID 2320399
N-[5-(dimethylamino)-2-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]phenyl]thiophene-2-carboxamide
CID 2320400
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 70689576
N-[2-[anilino(morpholin-4-yl)phosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 2320397
CID 40591840
CID 40591840
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 55952439
CID 98114850
CID 98114850
N-[3-{[(3-chloro-4-methylphenyl)amino]carbonyl}-4-(4-morpholinyl)phenyl]-2-thiophenecarboxamide
CID 2226884
N-[2-methyl-5-(3-morpholinobenzamido)phenyl]thiophene-2-carboxamide
CID 11327642
N-(3-chloro-4-morpholin-4-ylphenyl)-4-thiophen-2-ylbenzamide
CID 59673816
3-amino-N-(2,4,6-trimethyl-3-morpholin-4-ylphenyl)thiophene-2-carboxamide;1-chloro-4-nitrosobenzene
CID 143785064
2-N-[3-(methylsulfanylamino)phenyl]-4-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2,4-dicarboxamide
CID 169152087

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide (CID 2320398) is N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide is Cc1ccc(NP(=O)(c2ccc(N(C)C)cc2NC(=O)c2cccs2)N2CCOCC2)cc1Cl.
What is the InChIKey of N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is XTEBXYNKCIMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN4O3PS/c1-17-6-7-18(15-20(17)25)27-33(31,29-10-12-32-13-11-29)22-9-8-19(28(2)3)16-21(22)26-24(30)23-5-4-14-34-23/h4-9,14-16H,10-13H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide?
N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 519.01 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2320398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).