N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

C24H26ClFN4O2S — CID 3787464

IUPACN-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=S)Nc3cc(Cl)ccc3F)CC2)cc(OC)c1
InChIInChI=1S/C24H26ClFN4O2S/c1-31-19-11-16(12-20(14-19)32-2)15-30-10-7-27-23(30)17-5-8-29(9-6-17)24(33)28-22-13-18(25)3-4-21(22)26/h3-4,7,10-14,17H,5-6,8-9,15H2,1-2H3,(H,28,33)
InChIKeyJRHMXWRVINSQBJ-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.32
Rot. Bonds6

About N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide

N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3787464) has the molecular formula C24H26ClFN4O2S and a molecular weight of 489.02 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
PubChem CID3787464
Molecular FormulaC24H26ClFN4O2S
Molecular Weight489.02 g/mol
Exact Mass488.14
IUPAC NameN-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=S)Nc3cc(Cl)ccc3F)CC2)cc(OC)c1
InChIInChI=1S/C24H26ClFN4O2S/c1-31-19-11-16(12-20(14-19)32-2)15-30-10-7-27-23(30)17-5-8-29(9-6-17)24(33)28-22-13-18(25)3-4-21(22)26/h3-4,7,10-14,17H,5-6,8-9,15H2,1-2H3,(H,28,33)
InChIKeyJRHMXWRVINSQBJ-UHFFFAOYSA-N
XLogP5.32
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
CID 3870720
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3353571
N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3802814
4-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-1-methylpiperidine
CID 56982556
[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3677458
[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 3867068
4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3697587
4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 4990953
(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3858871
2-(3-fluoro-4-hydroxyphenyl)-1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 70715056

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide (CID 3787464) is N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is COc1cc(Cn2ccnc2C2CCN(C(=S)Nc3cc(Cl)ccc3F)CC2)cc(OC)c1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is JRHMXWRVINSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S/c1-31-19-11-16(12-20(14-19)32-2)15-30-10-7-27-23(30)17-5-8-29(9-6-17)24(33)28-22-13-18(25)3-4-21(22)26/h3-4,7,10-14,17H,5-6,8-9,15H2,1-2H3,(H,28,33).
What are the key properties of N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide?
N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 489.02 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3787464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).