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

C25H31N5O4S — CID 58994566

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CCS(=O)(=O)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H31N5O4S/c1-25(2)8-5-19(6-9-25)21-15-18(7-14-35(32,33)30-10-12-34-13-11-30)3-4-22(21)29-24(31)23-27-17-20(16-26)28-23/h3-5,15,17H,6-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMFJFMWVERXJFRJ-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.33
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994566) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994566
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CCS(=O)(=O)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H31N5O4S/c1-25(2)8-5-19(6-9-25)21-15-18(7-14-35(32,33)30-10-12-34-13-11-30)3-4-22(21)29-24(31)23-27-17-20(16-26)28-23/h3-5,15,17H,6-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMFJFMWVERXJFRJ-UHFFFAOYSA-N
XLogP3.33
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.33
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-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide (CID 58994566) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(CCS(=O)(=O)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is MFJFMWVERXJFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2)8-5-19(6-9-25)21-15-18(7-14-35(32,33)30-10-12-34-13-11-30)3-4-22(21)29-24(31)23-27-17-20(16-26)28-23/h3-5,15,17H,6-14H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 3.33, 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-(2-morpholin-4-ylsulfonylethyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).