N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide

C25H29N3OS — CID 126137804

IUPACN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C25H29N3OS/c1-17-6-10-24(11-7-17)30-13-12-25(29)27-26-16-22-15-20(4)28(21(22)5)23-9-8-18(2)19(3)14-23/h6-11,14-16H,12-13H2,1-5H3,(H,27,29)/b26-16-
InChIKeyVWXAUOTYLCJUIW-QQXSKIMKSA-N
MW419.59 g/mol
LogP5.65
Rot. Bonds7

About N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide

N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126137804) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID126137804
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C25H29N3OS/c1-17-6-10-24(11-7-17)30-13-12-25(29)27-26-16-22-15-20(4)28(21(22)5)23-9-8-18(2)19(3)14-23/h6-11,14-16H,12-13H2,1-5H3,(H,27,29)/b26-16-
InChIKeyVWXAUOTYLCJUIW-QQXSKIMKSA-N
XLogP5.65
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126125521
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 98104538
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059140
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
(2S)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94838551
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide (CID 126137804) is N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1.
What is the InChIKey of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is VWXAUOTYLCJUIW-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-17-6-10-24(11-7-17)30-13-12-25(29)27-26-16-22-15-20(4)28(21(22)5)23-9-8-18(2)19(3)14-23/h6-11,14-16H,12-13H2,1-5H3,(H,27,29)/b26-16-.
What are the key properties of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 419.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126137804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).