(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide

C22H18N8O2 — CID 25017803

IUPAC(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESN#C/C(=C/c1cnc[nH]1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2cnc[nH]2)c1
InChIInChI=1S/C22H18N8O2/c23-7-17(5-19-11-25-13-29-19)21(31)27-9-15-2-1-3-16(4-15)10-28-22(32)18(8-24)6-20-12-26-14-30-20/h1-6,11-14H,9-10H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/b17-5-,18-6-
InChIKeyMKSKXWABRXIVHR-OYUQAUEZSA-N
MW426.44 g/mol
LogP1.58
Rot. Bonds8

About (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide

(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 25017803) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide
PubChem CID25017803
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide
SMILESN#C/C(=C/c1cnc[nH]1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2cnc[nH]2)c1
InChIInChI=1S/C22H18N8O2/c23-7-17(5-19-11-25-13-29-19)21(31)27-9-15-2-1-3-16(4-15)10-28-22(32)18(8-24)6-20-12-26-14-30-20/h1-6,11-14H,9-10H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/b17-5-,18-6-
InChIKeyMKSKXWABRXIVHR-OYUQAUEZSA-N
XLogP1.58
TPSA163.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-(furan-2-ylmethyl)-3-(1H-imidazol-5-yl)prop-2-enamide
CID 146025232
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(E)-2-cyano-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6122772
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804
(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24992579
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(E)-2-cyano-3-(2,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 112979568
(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6140309
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 25017803) is (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide is N#C/C(=C/c1cnc[nH]1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C\c2cnc[nH]2)c1.
What is the InChIKey of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
The InChIKey is MKSKXWABRXIVHR-OYUQAUEZSA-N. The full InChI is InChI=1S/C22H18N8O2/c23-7-17(5-19-11-25-13-29-19)21(31)27-9-15-2-1-3-16(4-15)10-28-22(32)18(8-24)6-20-12-26-14-30-20/h1-6,11-14H,9-10H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/b17-5-,18-6-.
What are the key properties of (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide?
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 426.44 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 25017803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).