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

C23H25N3OS — CID 126119941

IUPACN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3OS/c1-17-9-11-22(12-10-17)28-14-13-23(27)25-24-16-20-15-18(2)26(19(20)3)21-7-5-4-6-8-21/h4-12,15-16H,13-14H2,1-3H3,(H,25,27)/b24-16-
InChIKeyDWVZZAMZZQWHCD-JLPGSUDCSA-N
MW391.54 g/mol
LogP5.04
Rot. Bonds7

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

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126119941) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID126119941
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC NameN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3OS/c1-17-9-11-22(12-10-17)28-14-13-23(27)25-24-16-20-15-18(2)26(19(20)3)21-7-5-4-6-8-21/h4-12,15-16H,13-14H2,1-3H3,(H,25,27)/b24-16-
InChIKeyDWVZZAMZZQWHCD-JLPGSUDCSA-N
XLogP5.04
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.04
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)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137804
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
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833779
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
CID 126147425
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide (CID 126119941) is N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is DWVZZAMZZQWHCD-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-17-9-11-22(12-10-17)28-14-13-23(27)25-24-16-20-15-18(2)26(19(20)3)21-7-5-4-6-8-21/h4-12,15-16H,13-14H2,1-3H3,(H,25,27)/b24-16-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 391.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126119941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).