2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C23H26N4O4S — CID 158920384

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H26N4O4S/c24-14-20-15-25-23(26-20)22(28)13-19-7-6-17(12-21(19)18-4-2-1-3-5-18)16-32(29,30)27-8-10-31-11-9-27/h4,6-7,12,15H,1-3,5,8-11,13,16H2,(H,25,26)
InChIKeyJHTMMRKAWFTVKX-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.83
Rot. Bonds7

About 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 158920384) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID158920384
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H26N4O4S/c24-14-20-15-25-23(26-20)22(28)13-19-7-6-17(12-21(19)18-4-2-1-3-5-18)16-32(29,30)27-8-10-31-11-9-27/h4,6-7,12,15H,1-3,5,8-11,13,16H2,(H,25,26)
InChIKeyJHTMMRKAWFTVKX-UHFFFAOYSA-N
XLogP2.83
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(morpholine-4-sulfonylmethyl)-phenyl]-amide
CID 24874972
4-Cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[2-(morpholine-4-sulfonyl)-ethyl]-phenyl}-amide
CID 58994487
2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 157194977
2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159837181
2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160635411
2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 162005574
(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-morpholin-4-ylsulfonylpropan-1-one
CID 57042698
2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 58386917
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386919
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 58386929
2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386945
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386946

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 158920384) is 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is JHTMMRKAWFTVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c24-14-20-15-25-23(26-20)22(28)13-19-7-6-17(12-21(19)18-4-2-1-3-5-18)16-32(29,30)27-8-10-31-11-9-27/h4,6-7,12,15H,1-3,5,8-11,13,16H2,(H,25,26).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 454.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 158920384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).