(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide

C17H20N4O2S — CID 124781282

IUPAC(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESO=C(NCc1cccs1)[C@]12CCO[C@H]1CCN(c1ncccn1)C2
InChIInChI=1S/C17H20N4O2S/c22-15(20-11-13-3-1-10-24-13)17-5-9-23-14(17)4-8-21(12-17)16-18-6-2-7-19-16/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,20,22)/t14-,17-/m0/s1
InChIKeyDOEVAIBWCCUUMT-YOEHRIQHSA-N
MW344.44 g/mol
LogP1.84
Rot. Bonds4

About (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide

(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide (PubChem CID 124781282) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
PubChem CID124781282
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
SMILESO=C(NCc1cccs1)[C@]12CCO[C@H]1CCN(c1ncccn1)C2
InChIInChI=1S/C17H20N4O2S/c22-15(20-11-13-3-1-10-24-13)17-5-9-23-14(17)4-8-21(12-17)16-18-6-2-7-19-16/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,20,22)/t14-,17-/m0/s1
InChIKeyDOEVAIBWCCUUMT-YOEHRIQHSA-N
XLogP1.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide with MolForge

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Related Compounds

(3aR,7aR)-N-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387292
(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
(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127021720
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
(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
(3aS,7aR)-5-acetyl-N-(2-pyridin-2-ylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 125235405
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
CID 124983232
(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700
(3aS,7aS)-N-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 124791125
1-(thiophen-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096590
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 110123597
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The IUPAC name of (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) is (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is O=C(NCc1cccs1)[C@]12CCO[C@H]1CCN(c1ncccn1)C2.
What is the InChIKey of (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
The InChIKey is DOEVAIBWCCUUMT-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-15(20-11-13-3-1-10-24-13)17-5-9-23-14(17)4-8-21(12-17)16-18-6-2-7-19-16/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,20,22)/t14-,17-/m0/s1.
What are the key properties of (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide?
(3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide is sourced from PubChem (CID 124781282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).