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

C28H36N6O2 — CID 24874603

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(N4CCNCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N6O2/c1-27(2)7-5-20(6-8-27)23-17-21(28(9-15-36-16-10-28)34-13-11-30-12-14-34)3-4-24(23)33-26(35)25-31-19-22(18-29)32-25/h3-5,17,19,30H,6-16H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyVLNIEYNECZYJGW-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.04
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874603) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874603
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(N4CCNCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H36N6O2/c1-27(2)7-5-20(6-8-27)23-17-21(28(9-15-36-16-10-28)34-13-11-30-12-14-34)3-4-24(23)33-26(35)25-31-19-22(18-29)32-25/h3-5,17,19,30H,6-16H2,1-2H3,(H,31,32)(H,33,35)
InChIKeyVLNIEYNECZYJGW-UHFFFAOYSA-N
XLogP4.04
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide (CID 24874603) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(N4CCNCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is VLNIEYNECZYJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-27(2)7-5-20(6-8-27)23-17-21(28(9-15-36-16-10-28)34-13-11-30-12-14-34)3-4-24(23)33-26(35)25-31-19-22(18-29)32-25/h3-5,17,19,30H,6-16H2,1-2H3,(H,31,32)(H,33,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).