2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C22H29N3OS — CID 17437931

IUPAC2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCc1[nH]c(SC(C)C(=O)NCCC2=CCCCC2)nc1Cc1ccccc1
InChIInChI=1S/C22H29N3OS/c1-16-20(15-19-11-7-4-8-12-19)25-22(24-16)27-17(2)21(26)23-14-13-18-9-5-3-6-10-18/h4,7-9,11-12,17H,3,5-6,10,13-15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyHDTNBEFXWMITNJ-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.80
Rot. Bonds8

About 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 17437931) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID17437931
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESCc1[nH]c(SC(C)C(=O)NCCC2=CCCCC2)nc1Cc1ccccc1
InChIInChI=1S/C22H29N3OS/c1-16-20(15-19-11-7-4-8-12-19)25-22(24-16)27-17(2)21(26)23-14-13-18-9-5-3-6-10-18/h4,7-9,11-12,17H,3,5-6,10,13-15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyHDTNBEFXWMITNJ-UHFFFAOYSA-N
XLogP4.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 41289534
N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4814925
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7247470
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17405667
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
(2R)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40939506
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41252961
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818262

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 17437931) is 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is Cc1[nH]c(SC(C)C(=O)NCCC2=CCCCC2)nc1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is HDTNBEFXWMITNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-16-20(15-19-11-7-4-8-12-19)25-22(24-16)27-17(2)21(26)23-14-13-18-9-5-3-6-10-18/h4,7-9,11-12,17H,3,5-6,10,13-15H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 383.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 17437931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).