(4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

C20H20F3N5OS — CID 1481770

IUPAC(4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)n1
InChIInChI=1S/C20H20F3N5OS/c1-14-11-17(20(21,22)23)28(25-14)19-24-16(13-30-19)18(29)27-9-7-26(8-10-27)12-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyNXVQGBCCERNHDO-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.61
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 1481770) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID1481770
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name(4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)n1
InChIInChI=1S/C20H20F3N5OS/c1-14-11-17(20(21,22)23)28(25-14)19-24-16(13-30-19)18(29)27-9-7-26(8-10-27)12-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyNXVQGBCCERNHDO-UHFFFAOYSA-N
XLogP3.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-phenyl-1H-pyrazol-3-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968464
N-[4-(aminomethyl)thiazol-2-yl]-2-benzyl-5-tert-butyl-pyrazole-3-carboxamide
CID 56643478
1-benzyl-3-tert-butyl-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649051
5-Trifluoromethyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2-yl]-1H-pyrazole-4-carboxylic acid (3-piperidin-1-yl-propyl)-amide
CID 10437052
2-[(1-methyl-3-phenylpyrazol-5-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968116
2-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]methyl]-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 59758149
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396079
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396252
N-(3-acetylphenyl)-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 1478099
N'-[(E)-(4-fluorophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbohydrazide
CID 9559930
N-[3-(diethylamino)propyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 10050154
1-(2-{3,5-Dimethyl-4-[(4-methylphenyl)methyl]-1H-pyrazol-1-YL}-4-methyl-1,3-thiazole-5-carbonyl)-2-methylpiperidine
CID 16015099

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (CID 1481770) is (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)n1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is NXVQGBCCERNHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-14-11-17(20(21,22)23)28(25-14)19-24-16(13-30-19)18(29)27-9-7-26(8-10-27)12-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 435.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1481770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).