N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile

C32H36N10O2S — CID 54057253

IUPACN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCCN(C)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.CN(C)C1=NCC(=O)C1=C(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N6OS.C16H18N4O/c1-5-22(4)12-6-7-14(15(8-12)18-11(3)23)19-20-16-13(9-17)10(2)21-24-16;1-19(2)12-7-5-11(6-8-12)13(9-17)15-14(21)10-18-16(15)20(3)4/h6-8H,5H2,1-4H3,(H,18,23);5-8H,10H2,1-4H3/b20-19+;
InChIKeyLXCVAMNODHQNGT-RZLHGTIFSA-N
MW624.78 g/mol
LogP5.73
Rot. Bonds7

About N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile

N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile (PubChem CID 54057253) has the molecular formula C32H36N10O2S and a molecular weight of 624.78 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
PubChem CID54057253
Molecular FormulaC32H36N10O2S
Molecular Weight624.78 g/mol
Exact Mass624.27
IUPAC NameN-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCCN(C)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.CN(C)C1=NCC(=O)C1=C(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N6OS.C16H18N4O/c1-5-22(4)12-6-7-14(15(8-12)18-11(3)23)19-20-16-13(9-17)10(2)21-24-16;1-19(2)12-7-5-11(6-8-12)13(9-17)15-14(21)10-18-16(15)20(3)4/h6-8H,5H2,1-4H3,(H,18,23);5-8H,10H2,1-4H3/b20-19+;
InChIKeyLXCVAMNODHQNGT-RZLHGTIFSA-N
XLogP5.73
TPSA153.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
The IUPAC name of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile (CID 54057253) is N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile.
What is the SMILES notation for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
The canonical SMILES for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile is CCN(C)c1ccc(/N=N/c2snc(C)c2C#N)c(NC(C)=O)c1.CN(C)C1=NCC(=O)C1=C(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
The InChIKey is LXCVAMNODHQNGT-RZLHGTIFSA-N. The full InChI is InChI=1S/C16H18N6OS.C16H18N4O/c1-5-22(4)12-6-7-14(15(8-12)18-11(3)23)19-20-16-13(9-17)10(2)21-24-16;1-19(2)12-7-5-11(6-8-12)13(9-17)15-14(21)10-18-16(15)20(3)4/h6-8H,5H2,1-4H3,(H,18,23);5-8H,10H2,1-4H3/b20-19+;.
What are the key properties of N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile?
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile has a molecular weight of 624.78 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-[ethyl(methyl)amino]phenyl]acetamide;2-[5-(dimethylamino)-3-oxo-2H-pyrrol-4-ylidene]-2-[4-(dimethylamino)phenyl]acetonitrile is sourced from PubChem (CID 54057253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).