N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

C26H30N4O3S — CID 40776829

IUPACN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)nc(C)n2)cc1OC
InChIInChI=1S/C26H30N4O3S/c1-16-28-21(18-6-7-23(32-2)24(12-18)33-3)13-22(29-16)20-15-30-9-8-17(20)11-19(30)14-27-26(31)25-5-4-10-34-25/h4-7,10,12-13,17,19-20H,8-9,11,14-15H2,1-3H3,(H,27,31)/t17-,19+,20-/m0/s1
InChIKeyISDGLDCGKIAUBU-SXLOBPIMSA-N
MW478.62 g/mol
LogP4.14
Rot. Bonds7

About N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 40776829) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID40776829
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)nc(C)n2)cc1OC
InChIInChI=1S/C26H30N4O3S/c1-16-28-21(18-6-7-23(32-2)24(12-18)33-3)13-22(29-16)20-15-30-9-8-17(20)11-19(30)14-27-26(31)25-5-4-10-34-25/h4-7,10,12-13,17,19-20H,8-9,11,14-15H2,1-3H3,(H,27,31)/t17-,19+,20-/m0/s1
InChIKeyISDGLDCGKIAUBU-SXLOBPIMSA-N
XLogP4.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-thiophen-2-ylmethanone
CID 44428848
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzamide
CID 164621254
2,3-Dihydro-1,4-benzodioxin-6-yl-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 44246413
[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 21393370
US10577360, Example 132
CID 132036350
1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 25389555
2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 26742364
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
N-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 28959376
N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
CID 40776831
N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
CID 40776941
1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 40776945

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (CID 40776829) is N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)nc(C)n2)cc1OC.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ISDGLDCGKIAUBU-SXLOBPIMSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-16-28-21(18-6-7-23(32-2)24(12-18)33-3)13-22(29-16)20-15-30-9-8-17(20)11-19(30)14-27-26(31)25-5-4-10-34-25/h4-7,10,12-13,17,19-20H,8-9,11,14-15H2,1-3H3,(H,27,31)/t17-,19+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 40776829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).