1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide

C24H34N4O2S — CID 55839021

IUPAC1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)CSc2nccn2-c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C24H34N4O2S/c1-4-5-6-9-25-23(30)20-7-11-27(12-8-20)22(29)17-31-24-26-10-13-28(24)21-15-18(2)14-19(3)16-21/h10,13-16,20H,4-9,11-12,17H2,1-3H3,(H,25,30)
InChIKeyWKWQDWYLNBTTAN-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.13
Rot. Bonds9

About 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide

1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 55839021) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
PubChem CID55839021
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=O)CSc2nccn2-c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C24H34N4O2S/c1-4-5-6-9-25-23(30)20-7-11-27(12-8-20)22(29)17-31-24-26-10-13-28(24)21-15-18(2)14-19(3)16-21/h10,13-16,20H,4-9,11-12,17H2,1-3H3,(H,25,30)
InChIKeyWKWQDWYLNBTTAN-UHFFFAOYSA-N
XLogP4.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25476629
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 40665734
methyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 40657969
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634
1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973881
1-[2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylacetyl]-N-phenylpiperidine-4-carboxamide
CID 24571532
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-imidazol-1-ylpropyl)acetamide
CID 86977798
ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 41434187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide (CID 55839021) is 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=O)CSc2nccn2-c2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is WKWQDWYLNBTTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-4-5-6-9-25-23(30)20-7-11-27(12-8-20)22(29)17-31-24-26-10-13-28(24)21-15-18(2)14-19(3)16-21/h10,13-16,20H,4-9,11-12,17H2,1-3H3,(H,25,30).
What are the key properties of 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide?
1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 55839021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).