4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

C21H22F3N5S2 — CID 4990953

IUPAC4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCc1nc(Cn2ccnc2C2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)cs1
InChIInChI=1S/C21H22F3N5S2/c1-14-26-16(13-31-14)12-29-11-8-25-19(29)15-6-9-28(10-7-15)20(30)27-18-5-3-2-4-17(18)21(22,23)24/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,27,30)
InChIKeyRPFAZQKETMEJJW-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.29
Rot. Bonds4

About 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide

4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (PubChem CID 4990953) has the molecular formula C21H22F3N5S2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
PubChem CID4990953
Molecular FormulaC21H22F3N5S2
Molecular Weight465.57 g/mol
Exact Mass465.13
IUPAC Name4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
SMILESCc1nc(Cn2ccnc2C2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)cs1
InChIInChI=1S/C21H22F3N5S2/c1-14-26-16(13-31-14)12-29-11-8-25-19(29)15-6-9-28(10-7-15)20(30)27-18-5-3-2-4-17(18)21(22,23)24/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,27,30)
InChIKeyRPFAZQKETMEJJW-UHFFFAOYSA-N
XLogP5.29
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.29
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

1-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-5-thiophen-2-ylpentane-1,5-dione
CID 3600952
3-(3-methylindol-1-yl)-1-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 3743308
(3R)-3-(1-ethylimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97120414
1-thiophen-2-yl-5-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]pentane-1,5-dione
CID 3766215
4-[[3-(1-benzylimidazol-2-yl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 70734472
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
[5-[[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]methyl]furan-2-yl]methyl acetate
CID 3486013
N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3787464
(3,6-dichloro-2-pyridinyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3586149
[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72866686
2-methyl-4-[[2-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)imidazol-1-yl]methyl]-1,3-thiazole
CID 131668840
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
CID 74225240

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The IUPAC name of 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide (CID 4990953) is 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is Cc1nc(Cn2ccnc2C2CCN(C(=S)Nc3ccccc3C(F)(F)F)CC2)cs1.
What is the InChIKey of 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
The InChIKey is RPFAZQKETMEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5S2/c1-14-26-16(13-31-14)12-29-11-8-25-19(29)15-6-9-28(10-7-15)20(30)27-18-5-3-2-4-17(18)21(22,23)24/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3,(H,27,30).
What are the key properties of 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide?
4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide has a molecular weight of 465.57 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 4990953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).