2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone

C42H62N8O3S2Si — CID 157386807

IUPAC2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone
SMILESCN1CCC(CC(=O)c2cn(COCC[Si](C)(C)C)nc2-c2nc3c(s2)CCCC3)CC1.CN1CCC(CC(=O)c2cn[nH]c2-c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C24H38N4O2SSi.C18H24N4OS/c1-27-11-9-18(10-12-27)15-21(29)19-16-28(17-30-13-14-32(2,3)4)26-23(19)24-25-20-7-5-6-8-22(20)31-24;1-22-8-6-12(7-9-22)10-15(23)13-11-19-21-17(13)18-20-14-4-2-3-5-16(14)24-18/h16,18H,5-15,17H2,1-4H3;11-12H,2-10H2,1H3,(H,19,21)
InChIKeyBLNMPZDMMDRUGA-UHFFFAOYSA-N
MW819.23 g/mol
LogP8.44
Rot. Bonds13

About 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone

2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone (PubChem CID 157386807) has the molecular formula C42H62N8O3S2Si and a molecular weight of 819.23 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone
PubChem CID157386807
Molecular FormulaC42H62N8O3S2Si
Molecular Weight819.23 g/mol
Exact Mass818.42
IUPAC Name2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone
SMILESCN1CCC(CC(=O)c2cn(COCC[Si](C)(C)C)nc2-c2nc3c(s2)CCCC3)CC1.CN1CCC(CC(=O)c2cn[nH]c2-c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C24H38N4O2SSi.C18H24N4OS/c1-27-11-9-18(10-12-27)15-21(29)19-16-28(17-30-13-14-32(2,3)4)26-23(19)24-25-20-7-5-6-8-22(20)31-24;1-22-8-6-12(7-9-22)10-15(23)13-11-19-21-17(13)18-20-14-4-2-3-5-16(14)24-18/h16,18H,5-15,17H2,1-4H3;11-12H,2-10H2,1H3,(H,19,21)
InChIKeyBLNMPZDMMDRUGA-UHFFFAOYSA-N
XLogP8.44
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.23
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone with MolForge

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Related Compounds

N-tert-butyl-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxamide
CID 90113349
2-(2-trimethylsilylethoxymethyl)indazole-7-carboxylic acid
CID 175824202
N,N-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-1H-pyrazole-4-carboxamide
CID 138020920
1-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 90037130
3-(3-but-3-enoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylic acid
CID 155649117
4-amino-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 63233409
2-cyclopropyl-1-(3-methoxy-1-methylpyrazol-4-yl)ethanone
CID 129452367
2-[[4-chloro-2-(1-methylpiperidin-4-yl)oxyimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 156708312
methyl 4-nitroso-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 175614777
5-ethyl-1'-methyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-piperidine]-6-one
CID 135961433
tert-butyl 4-[[5-chloro-4-[3-methoxycarbonyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171839823
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 141450642

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone (CID 157386807) is 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone is CN1CCC(CC(=O)c2cn(COCC[Si](C)(C)C)nc2-c2nc3c(s2)CCCC3)CC1.CN1CCC(CC(=O)c2cn[nH]c2-c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone?
The InChIKey is BLNMPZDMMDRUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2SSi.C18H24N4OS/c1-27-11-9-18(10-12-27)15-21(29)19-16-28(17-30-13-14-32(2,3)4)26-23(19)24-25-20-7-5-6-8-22(20)31-24;1-22-8-6-12(7-9-22)10-15(23)13-11-19-21-17(13)18-20-14-4-2-3-5-16(14)24-18/h16,18H,5-15,17H2,1-4H3;11-12H,2-10H2,1H3,(H,19,21).
What are the key properties of 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone?
2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone has a molecular weight of 819.23 g/mol, XLogP of 8.44, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone;2-(1-methylpiperidin-4-yl)-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 157386807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).