N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

C28H36N6O2 — CID 24875262

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H36N6O2/c1-19(35)33-12-14-34(15-13-33)28(4,5)21-6-7-24(32-26(36)25-30-18-22(17-29)31-25)23(16-21)20-8-10-27(2,3)11-9-20/h6-8,16,18H,9-15H2,1-5H3,(H,30,31)(H,32,36)
InChIKeyLCNJPGQTVUJHBZ-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.53
Rot. Bonds5

About N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 24875262) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID24875262
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H36N6O2/c1-19(35)33-12-14-34(15-13-33)28(4,5)21-6-7-24(32-26(36)25-30-18-22(17-29)31-25)23(16-21)20-8-10-27(2,3)11-9-20/h6-8,16,18H,9-15H2,1-5H3,(H,30,31)(H,32,36)
InChIKeyLCNJPGQTVUJHBZ-UHFFFAOYSA-N
XLogP4.53
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 24875262) is N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is LCNJPGQTVUJHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-19(35)33-12-14-34(15-13-33)28(4,5)21-6-7-24(32-26(36)25-30-18-22(17-29)31-25)23(16-21)20-8-10-27(2,3)11-9-20/h6-8,16,18H,9-15H2,1-5H3,(H,30,31)(H,32,36).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24875262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).