N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide

C25H29N3OS — CID 126203981

IUPACN-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H29N3OS/c1-18-15-22(17-26-27-25(29)16-24-9-6-14-30-24)19(2)28(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h6,9-15,17,20H,3-5,7-8,16H2,1-2H3,(H,27,29)/b26-17-
InChIKeyOCNDTFMMYJJZIU-ONUIUJJFSA-N
MW419.59 g/mol
LogP5.90
Rot. Bonds6

About N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide

N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 126203981) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID126203981
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H29N3OS/c1-18-15-22(17-26-27-25(29)16-24-9-6-14-30-24)19(2)28(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h6,9-15,17,20H,3-5,7-8,16H2,1-2H3,(H,27,29)/b26-17-
InChIKeyOCNDTFMMYJJZIU-ONUIUJJFSA-N
XLogP5.90
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.90
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

2-chloro-5-[2,5-dimethyl-3-[(Z)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126207301
N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126210566
2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126382764
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 2120713
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide (CID 126203981) is N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide is Cc1cc(/C=N\NC(=O)Cc2cccs2)c(C)n1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is OCNDTFMMYJJZIU-ONUIUJJFSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-18-15-22(17-26-27-25(29)16-24-9-6-14-30-24)19(2)28(18)23-12-10-21(11-13-23)20-7-4-3-5-8-20/h6,9-15,17,20H,3-5,7-8,16H2,1-2H3,(H,27,29)/b26-17-.
What are the key properties of N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide?
N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 419.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-cyclohexylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 126203981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).