methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate

C27H31N5O2S — CID 74735428

IUPACmethyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C27H31N5O2S/c1-31-25(15-24(30-31)18-7-4-3-5-8-18)23-17-32-12-11-19(23)14-22(32)16-28-27(35)29-21-10-6-9-20(13-21)26(33)34-2/h3-10,13,15,19,22-23H,11-12,14,16-17H2,1-2H3,(H2,28,29,35)
InChIKeyAFMGDIDVVWHIRZ-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate

methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate (PubChem CID 74735428) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
PubChem CID74735428
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Namemethyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C27H31N5O2S/c1-31-25(15-24(30-31)18-7-4-3-5-8-18)23-17-32-12-11-19(23)14-22(32)16-28-27(35)29-21-10-6-9-20(13-21)26(33)34-2/h3-10,13,15,19,22-23H,11-12,14,16-17H2,1-2H3,(H2,28,29,35)
InChIKeyAFMGDIDVVWHIRZ-UHFFFAOYSA-N
XLogP4.04
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735525
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74735787
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735396
[(2R,4S,5S)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 163080219
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
1-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25388872
N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74450809
1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 162795776
N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40779275
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 74450891
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163079199
1-benzyl-3-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162796104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate (CID 74735428) is methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCC2CC3CCN2CC3c2cc(-c3ccccc3)nn2C)c1.
What is the InChIKey of methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?
The InChIKey is AFMGDIDVVWHIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-31-25(15-24(30-31)18-7-4-3-5-8-18)23-17-32-12-11-19(23)14-22(32)16-28-27(35)29-21-10-6-9-20(13-21)26(33)34-2/h3-10,13,15,19,22-23H,11-12,14,16-17H2,1-2H3,(H2,28,29,35).
What are the key properties of methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate?
methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate has a molecular weight of 489.65 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 74735428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).