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

C27H35N5O3S — CID 11541850

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CCN(CCS(C)(=O)=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O3S/c1-27(2)10-6-20(7-11-27)23-16-21(19-8-12-32(13-9-19)14-15-36(3,34)35)4-5-24(23)31-26(33)25-29-18-22(17-28)30-25/h4-6,16,18-19H,7-15H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyMJLWNEWZHBCFES-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.35
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 11541850) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID11541850
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CCN(CCS(C)(=O)=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C27H35N5O3S/c1-27(2)10-6-20(7-11-27)23-16-21(19-8-12-32(13-9-19)14-15-36(3,34)35)4-5-24(23)31-26(33)25-29-18-22(17-28)30-25/h4-6,16,18-19H,7-15H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyMJLWNEWZHBCFES-UHFFFAOYSA-N
XLogP4.35
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.35
H-Bond Donors ≤ 52
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-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 11541850) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3CCN(CCS(C)(=O)=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is MJLWNEWZHBCFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-27(2)10-6-20(7-11-27)23-16-21(19-8-12-32(13-9-19)14-15-36(3,34)35)4-5-24(23)31-26(33)25-29-18-22(17-28)30-25/h4-6,16,18-19H,7-15H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 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-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11541850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).