5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide

C23H27N5O — CID 59128566

IUPAC5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCC(C)CC2)[nH]1
InChIInChI=1S/C23H27N5O/c1-15-3-5-17(6-4-15)19-13-18(16-9-11-25-12-10-16)7-8-20(19)27-23(29)22-26-14-21(24-2)28-22/h5,7-8,13-16,25H,3-4,6,9-12H2,1H3,(H,26,28)(H,27,29)
InChIKeyKFEQYBWCMDYPJE-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.88
Rot. Bonds4

About 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide

5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide (PubChem CID 59128566) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
PubChem CID59128566
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCC(C)CC2)[nH]1
InChIInChI=1S/C23H27N5O/c1-15-3-5-17(6-4-15)19-13-18(16-9-11-25-12-10-16)7-8-20(19)27-23(29)22-26-14-21(24-2)28-22/h5,7-8,13-16,25H,3-4,6,9-12H2,1H3,(H,26,28)(H,27,29)
InChIKeyKFEQYBWCMDYPJE-UHFFFAOYSA-N
XLogP4.88
TPSA74.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopenten-1-yl)-4-piperidin-4-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 59128588
N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157062816
5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11705169
N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 58993765
5-cyano-N-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24785380
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11634981
N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-(methylamino)-1H-imidazole-2-carboxamide
CID 143568050
5-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 159331472
5-cyano-N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
CID 24785129
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247
5-cyano-N-[2-(cyclohexen-1-yl)-4-[2-(methanesulfonamido)-1,3-diazinan-5-yl]phenyl]-1H-imidazole-2-carboxamide
CID 140651560
N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 59771182

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide (CID 59128566) is 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCC(C)CC2)[nH]1.
What is the InChIKey of 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
The InChIKey is KFEQYBWCMDYPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15-3-5-17(6-4-15)19-13-18(16-9-11-25-12-10-16)7-8-20(19)27-23(29)22-26-14-21(24-2)28-22/h5,7-8,13-16,25H,3-4,6,9-12H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 59128566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).