2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C18H22N4O2S — CID 97487050

IUPAC2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@H]21)NCc1cccs1
InChIInChI=1S/C18H22N4O2S/c23-17(21-10-14-3-1-8-25-14)9-16-15-4-7-22(11-13(15)12-24-16)18-19-5-2-6-20-18/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,21,23)/t13-,15-,16+/m1/s1
InChIKeyRUSMXGJLNXZMBQ-BMFZPTHFSA-N
MW358.47 g/mol
LogP2.09
Rot. Bonds5

About 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 97487050) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID97487050
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@H]21)NCc1cccs1
InChIInChI=1S/C18H22N4O2S/c23-17(21-10-14-3-1-8-25-14)9-16-15-4-7-22(11-13(15)12-24-16)18-19-5-2-6-20-18/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,21,23)/t13-,15-,16+/m1/s1
InChIKeyRUSMXGJLNXZMBQ-BMFZPTHFSA-N
XLogP2.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(1S,3aS,7aS)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 124787514
(4R,4aR,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388710
(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 124781282
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
N-[[(1S,3aR,7aR)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461798
(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700
2-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 95349268
(1R,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97485750
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
2-(2-formylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 62656444
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119927713
2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155854680

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 97487050) is 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@H]21)NCc1cccs1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is RUSMXGJLNXZMBQ-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17(21-10-14-3-1-8-25-14)9-16-15-4-7-22(11-13(15)12-24-16)18-19-5-2-6-20-18/h1-3,5-6,8,13,15-16H,4,7,9-12H2,(H,21,23)/t13-,15-,16+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 358.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 97487050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).