N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide

C26H27N3O2S — CID 4222600

IUPACN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C26H27N3O2S/c1-18-12-13-19(2)20(16-18)27-25(30)17-28(3)26(31)14-15-29-21-8-4-6-10-23(21)32-24-11-7-5-9-22(24)29/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)
InChIKeyYKSPDKHSZAVKLN-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.39
Rot. Bonds6

About N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide

N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide (PubChem CID 4222600) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide
PubChem CID4222600
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C26H27N3O2S/c1-18-12-13-19(2)20(16-18)27-25(30)17-28(3)26(31)14-15-29-21-8-4-6-10-23(21)32-24-11-7-5-9-22(24)29/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)
InChIKeyYKSPDKHSZAVKLN-UHFFFAOYSA-N
XLogP5.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-(2-fluorophenyl)-N-methylpropanamide
CID 9427990
2-(2,3-dihydroindol-1-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9028083
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9479725
2-(2,6-dichlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 2672667
N-(2,5-dimethylphenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9041125
2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 17491744
N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide
CID 8605333
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554022
2-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8914683
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 7816336
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 17464561
benzhydryl-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9035467

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide?
The IUPAC name of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide (CID 4222600) is N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide.
What is the SMILES notation for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide?
The canonical SMILES for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide?
The InChIKey is YKSPDKHSZAVKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-18-12-13-19(2)20(16-18)27-25(30)17-28(3)26(31)14-15-29-21-8-4-6-10-23(21)32-24-11-7-5-9-22(24)29/h4-13,16H,14-15,17H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide?
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide has a molecular weight of 445.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide is sourced from PubChem (CID 4222600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).