N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide

C25H29N3O2S — CID 3128310

IUPACN-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-6-11-24(18(2)12-17)28-19(3)13-22(20(28)4)14-26-27-25(29)16-31-15-21-7-9-23(30-5)10-8-21/h6-14H,15-16H2,1-5H3,(H,27,29)
InChIKeyKPDMJWFGUHTRNM-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.10
Rot. Bonds8

About N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide

N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (PubChem CID 3128310) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
PubChem CID3128310
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-6-11-24(18(2)12-17)28-19(3)13-22(20(28)4)14-26-27-25(29)16-31-15-21-7-9-23(30-5)10-8-21/h6-14H,15-16H2,1-5H3,(H,27,29)
InChIKeyKPDMJWFGUHTRNM-UHFFFAOYSA-N
XLogP5.10
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 94837733
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 92850621
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100286
N-(2,4-dimethoxyphenyl)-N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94837129
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
2-benzylsulfanyl-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94838517
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126135762
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 6040057
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850653
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide (CID 3128310) is N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)cc1.
What is the InChIKey of N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
The InChIKey is KPDMJWFGUHTRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-6-11-24(18(2)12-17)28-19(3)13-22(20(28)4)14-26-27-25(29)16-31-15-21-7-9-23(30-5)10-8-21/h6-14H,15-16H2,1-5H3,(H,27,29).
What are the key properties of N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide?
N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide has a molecular weight of 435.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3128310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).