[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone

C15H16N4O2S — CID 97369733

IUPAC[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1
InChIInChI=1S/C15H16N4O2S/c20-15(12-7-22-9-18-12)19-4-2-10-5-13(21-14(10)6-19)11-1-3-16-8-17-11/h1,3,7-10,13-14H,2,4-6H2/t10-,13-,14+/m0/s1
InChIKeyRLPOOJXAUQOPEF-LEWSCRJBSA-N
MW316.39 g/mol
LogP1.93
Rot. Bonds2

About [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone

[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97369733) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97369733
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1
InChIInChI=1S/C15H16N4O2S/c20-15(12-7-22-9-18-12)19-4-2-10-5-13(21-14(10)6-19)11-1-3-16-8-17-11/h1,3,7-10,13-14H,2,4-6H2/t10-,13-,14+/m0/s1
InChIKeyRLPOOJXAUQOPEF-LEWSCRJBSA-N
XLogP1.93
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369736
[(2R,3aS,7aS)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97369503
[(2S,3aR,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone
CID 124811162
[(2R,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369574
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
(2S,3aS,7aS)-2-pyrimidin-4-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369723
[(2S,3aS,7aS)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97369716
[(2R,3aR,7aR)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 124830842
(2R,3aS,7aS)-6-(pyridin-3-ylmethyl)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369535
1-[(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-thiophen-3-ylethanone
CID 97369768
[(2R)-2-pyrazin-2-ylmorpholin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125022410
1-[(2R,3aR,7aR)-2-(2-methylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 133142454

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone (CID 97369733) is [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@H]2C[C@@H](c3ccncn3)O[C@@H]2C1.
What is the InChIKey of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is RLPOOJXAUQOPEF-LEWSCRJBSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-15(12-7-22-9-18-12)19-4-2-10-5-13(21-14(10)6-19)11-1-3-16-8-17-11/h1,3,7-10,13-14H,2,4-6H2/t10-,13-,14+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 316.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97369733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).