5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

C25H31N5O2 — CID 42610735

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)CC(C)(C)O1
InChIInChI=1S/C25H31N5O2/c1-24(2)12-17(13-25(3,4)32-24)19-10-11-20(21(29-19)16-8-6-5-7-9-16)30-23(31)22-27-15-18(14-26)28-22/h8,10-11,15,17H,5-7,9,12-13H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyHHNLZUJUHWLYCI-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.34
Rot. Bonds4

About 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 42610735) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID42610735
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)CC(C)(C)O1
InChIInChI=1S/C25H31N5O2/c1-24(2)12-17(13-25(3,4)32-24)19-10-11-20(21(29-19)16-8-6-5-7-9-16)30-23(31)22-27-15-18(14-26)28-22/h8,10-11,15,17H,5-7,9,12-13H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyHHNLZUJUHWLYCI-UHFFFAOYSA-N
XLogP5.34
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 42610735) is 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)n2)CC(C)(C)O1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is HHNLZUJUHWLYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-24(2)12-17(13-25(3,4)32-24)19-10-11-20(21(29-19)16-8-6-5-7-9-16)30-23(31)22-27-15-18(14-26)28-22/h8,10-11,15,17H,5-7,9,12-13H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 42610735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).