N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

C24H28N4O2S — CID 162958699

IUPACN-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)n(C)n1
InChIInChI=1S/C24H28N4O2S/c1-27-21(13-20(26-27)18-6-3-4-7-22(18)30-2)19-15-28-10-9-16(19)12-17(28)14-25-24(29)23-8-5-11-31-23/h3-8,11,13,16-17,19H,9-10,12,14-15H2,1-2H3,(H,25,29)/t16-,17+,19+/m0/s1
InChIKeyYOJJSKKCYOIGRT-YQVWRLOYSA-N
MW436.58 g/mol
LogP3.77
Rot. Bonds6

About N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 162958699) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID162958699
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)n(C)n1
InChIInChI=1S/C24H28N4O2S/c1-27-21(13-20(26-27)18-6-3-4-7-22(18)30-2)19-15-28-10-9-16(19)12-17(28)14-25-24(29)23-8-5-11-31-23/h3-8,11,13,16-17,19H,9-10,12,14-15H2,1-2H3,(H,25,29)/t16-,17+,19+/m0/s1
InChIKeyYOJJSKKCYOIGRT-YQVWRLOYSA-N
XLogP3.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 74450891
N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74450809
N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74450811
1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 74450837
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40780112
[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40779139
N-(furan-2-ylmethyl)-1-[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061351
2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450829
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
[(2R,4R,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-propan-2-ylphenyl)carbamate
CID 162796152
[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(2,4-difluorophenyl)carbamate
CID 162801899
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (CID 162958699) is N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is COc1ccccc1-c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)n(C)n1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YOJJSKKCYOIGRT-YQVWRLOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-27-21(13-20(26-27)18-6-3-4-7-22(18)30-2)19-15-28-10-9-16(19)12-17(28)14-25-24(29)23-8-5-11-31-23/h3-8,11,13,16-17,19H,9-10,12,14-15H2,1-2H3,(H,25,29)/t16-,17+,19+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 162958699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).