N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

C17H24N4O2S2 — CID 40779391

IUPACN-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O
InChIInChI=1S/C17H24N4O2S2/c1-20-16(9-15(19-20)17-4-3-7-24-17)14-11-21-6-5-12(14)8-13(21)10-18-25(2,22)23/h3-4,7,9,12-14,18H,5-6,8,10-11H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyTUWXCXBOAHVSAT-MJBXVCDLSA-N
MW380.54 g/mol
LogP1.88
Rot. Bonds5

About N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (PubChem CID 40779391) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
PubChem CID40779391
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC NameN-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O
InChIInChI=1S/C17H24N4O2S2/c1-20-16(9-15(19-20)17-4-3-7-24-17)14-11-21-6-5-12(14)8-13(21)10-18-25(2,22)23/h3-4,7,9,12-14,18H,5-6,8,10-11H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyTUWXCXBOAHVSAT-MJBXVCDLSA-N
XLogP1.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (CID 40779391) is N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is Cn1nc(-c2cccs2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O.
What is the InChIKey of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The InChIKey is TUWXCXBOAHVSAT-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-20-16(9-15(19-20)17-4-3-7-24-17)14-11-21-6-5-12(14)8-13(21)10-18-25(2,22)23/h3-4,7,9,12-14,18H,5-6,8,10-11H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide has a molecular weight of 380.54 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 40779391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).