N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

C22H24N4O2S — CID 26742412

IUPACN-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)n1
InChIInChI=1S/C22H24N4O2S/c1-14-24-18(11-19(25-14)20-4-2-8-28-20)17-13-26-7-6-15(17)10-16(26)12-23-22(27)21-5-3-9-29-21/h2-5,8-9,11,15-17H,6-7,10,12-13H2,1H3,(H,23,27)/t15-,16+,17-/m0/s1
InChIKeyHENIKZZBCDTPKQ-BBWFWOEESA-N
MW408.53 g/mol
LogP3.71
Rot. Bonds5

About N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 26742412) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID26742412
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)n1
InChIInChI=1S/C22H24N4O2S/c1-14-24-18(11-19(25-14)20-4-2-8-28-20)17-13-26-7-6-15(17)10-16(26)12-23-22(27)21-5-3-9-29-21/h2-5,8-9,11,15-17H,6-7,10,12-13H2,1H3,(H,23,27)/t15-,16+,17-/m0/s1
InChIKeyHENIKZZBCDTPKQ-BBWFWOEESA-N
XLogP3.71
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-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-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (CID 26742412) is N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is HENIKZZBCDTPKQ-BBWFWOEESA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-24-18(11-19(25-14)20-4-2-8-28-20)17-13-26-7-6-15(17)10-16(26)12-23-22(27)21-5-3-9-29-21/h2-5,8-9,11,15-17H,6-7,10,12-13H2,1H3,(H,23,27)/t15-,16+,17-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.71, 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-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 26742412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).