2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

C24H26N4O3S — CID 1419482

IUPAC2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C24H26N4O3S/c1-13-10-17(15(3)27(13)23-20(12-25)14(2)16(4)32-23)11-19-21(29)26-24(31)28(22(19)30)18-8-6-5-7-9-18/h10-11,18H,5-9H2,1-4H3,(H,26,29,31)
InChIKeyWYYNYLHOLAAWCL-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.44
Rot. Bonds3

About 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 1419482) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID1419482
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
SMILESCc1sc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)c(C#N)c1C
InChIInChI=1S/C24H26N4O3S/c1-13-10-17(15(3)27(13)23-20(12-25)14(2)16(4)32-23)11-19-21(29)26-24(31)28(22(19)30)18-8-6-5-7-9-18/h10-11,18H,5-9H2,1-4H3,(H,26,29,31)
InChIKeyWYYNYLHOLAAWCL-UHFFFAOYSA-N
XLogP4.44
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile 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

2-[3-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126200164
2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 126001647
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
1-cyclohexyl-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4039952
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126212018
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3314336
1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3338084
1-cyclohexyl-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4202872
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398480
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 3719560
1-cyclopentyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 78415939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (CID 1419482) is 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is Cc1sc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C4CCCCC4)C3=O)c2C)c(C#N)c1C.
What is the InChIKey of 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is WYYNYLHOLAAWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-13-10-17(15(3)27(13)23-20(12-25)14(2)16(4)32-23)11-19-21(29)26-24(31)28(22(19)30)18-8-6-5-7-9-18/h10-11,18H,5-9H2,1-4H3,(H,26,29,31).
What are the key properties of 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?
2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 450.56 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 1419482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).