N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

C20H25N3OS — CID 39082781

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCn1ccnc1SCc1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H25N3OS/c1-23-14-13-22-20(23)25-15-17-7-9-18(10-8-17)19(24)21-12-11-16-5-3-2-4-6-16/h5,7-10,13-14H,2-4,6,11-12,15H2,1H3,(H,21,24)
InChIKeyLIMQLQNGFZJAIH-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.33
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 39082781) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
PubChem CID39082781
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCn1ccnc1SCc1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H25N3OS/c1-23-14-13-22-20(23)25-15-17-7-9-18(10-8-17)19(24)21-12-11-16-5-3-2-4-6-16/h5,7-10,13-14H,2-4,6,11-12,15H2,1H3,(H,21,24)
InChIKeyLIMQLQNGFZJAIH-UHFFFAOYSA-N
XLogP4.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 39082778
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 39083948
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20887287
N-[2-(cyclohexen-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 110849180
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044848
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 99951861

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (CID 39082781) is N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is Cn1ccnc1SCc1ccc(C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is LIMQLQNGFZJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-23-14-13-22-20(23)25-15-17-7-9-18(10-8-17)19(24)21-12-11-16-5-3-2-4-6-16/h5,7-10,13-14H,2-4,6,11-12,15H2,1H3,(H,21,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 355.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 39082781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).