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

C23H32N4OS — CID 25388959

IUPACN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1
InChIInChI=1S/C23H32N4OS/c1-26-21(13-20(25-26)16-6-3-2-4-7-16)19-15-27-10-9-17(19)12-18(27)14-24-23(28)22-8-5-11-29-22/h5,8,11,13,16-19H,2-4,6-7,9-10,12,14-15H2,1H3,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyLLWBLJPLFZQNQU-OTWHNJEPSA-N
MW412.60 g/mol
LogP4.14
Rot. Bonds5

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

N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 25388959) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID25388959
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC NameN-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1
InChIInChI=1S/C23H32N4OS/c1-26-21(13-20(25-26)16-6-3-2-4-7-16)19-15-27-10-9-17(19)12-18(27)14-24-23(28)22-8-5-11-29-22/h5,8,11,13,16-19H,2-4,6-7,9-10,12,14-15H2,1H3,(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyLLWBLJPLFZQNQU-OTWHNJEPSA-N
XLogP4.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (CID 25388959) is N-[[(2R,4S,5R)-5-(3-cyclohexyl-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,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is LLWBLJPLFZQNQU-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-26-21(13-20(25-26)16-6-3-2-4-7-16)19-15-27-10-9-17(19)12-18(27)14-24-23(28)22-8-5-11-29-22/h5,8,11,13,16-19H,2-4,6-7,9-10,12,14-15H2,1H3,(H,24,28)/t17-,18+,19-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 412.60 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 25388959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).