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

C23H26N4O2S — CID 28959376

IUPACN-[[(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
SMILESCc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Cc2cccs2)n1
InChIInChI=1S/C23H26N4O2S/c1-15-25-20(12-21(26-15)22-5-2-8-29-22)19-14-27-7-6-16(19)10-17(27)13-24-23(28)11-18-4-3-9-30-18/h2-5,8-9,12,16-17,19H,6-7,10-11,13-14H2,1H3,(H,24,28)/t16-,17+,19-/m0/s1
InChIKeyGOBCDBQOTPKVIT-SCTDSRPQSA-N
MW422.55 g/mol
LogP3.64
Rot. Bonds6

About 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

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 (PubChem CID 28959376) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 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]-2-thiophen-2-ylacetamide.

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]-2-thiophen-2-ylacetamide
PubChem CID28959376
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[[(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
SMILESCc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Cc2cccs2)n1
InChIInChI=1S/C23H26N4O2S/c1-15-25-20(12-21(26-15)22-5-2-8-29-22)19-14-27-7-6-16(19)10-17(27)13-24-23(28)11-18-4-3-9-30-18/h2-5,8-9,12,16-17,19H,6-7,10-11,13-14H2,1H3,(H,24,28)/t16-,17+,19-/m0/s1
InChIKeyGOBCDBQOTPKVIT-SCTDSRPQSA-N
XLogP3.64
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.64
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]-2-thiophen-2-ylacetamide 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]-2-thiophen-2-ylacetamide?
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]-2-thiophen-2-ylacetamide (CID 28959376) is 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.
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]-2-thiophen-2-ylacetamide?
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]-2-thiophen-2-ylacetamide is Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Cc2cccs2)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]-2-thiophen-2-ylacetamide?
The InChIKey is GOBCDBQOTPKVIT-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-25-20(12-21(26-15)22-5-2-8-29-22)19-14-27-7-6-16(19)10-17(27)13-24-23(28)11-18-4-3-9-30-18/h2-5,8-9,12,16-17,19H,6-7,10-11,13-14H2,1H3,(H,24,28)/t16-,17+,19-/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]-2-thiophen-2-ylacetamide?
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 has a molecular weight of 422.55 g/mol, XLogP of 3.64, 6 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]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 28959376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).