(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C15H20N4OS — CID 124815526

IUPAC(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCn1cc(CN2CC[C@@H]3C[C@@H](c4nccs4)O[C@H]3C2)cn1
InChIInChI=1S/C15H20N4OS/c1-18-8-11(7-17-18)9-19-4-2-12-6-13(20-14(12)10-19)15-16-3-5-21-15/h3,5,7-8,12-14H,2,4,6,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyFQBXWPJTWXWETD-RDBSUJKOSA-N
MW304.42 g/mol
LogP2.23
Rot. Bonds3

About (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 124815526) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID124815526
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCn1cc(CN2CC[C@@H]3C[C@@H](c4nccs4)O[C@H]3C2)cn1
InChIInChI=1S/C15H20N4OS/c1-18-8-11(7-17-18)9-19-4-2-12-6-13(20-14(12)10-19)15-16-3-5-21-15/h3,5,7-8,12-14H,2,4,6,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyFQBXWPJTWXWETD-RDBSUJKOSA-N
XLogP2.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3aS,7aS)-6-(furan-3-ylmethyl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97392606
(2R,3aR,7aR)-6-(furan-3-ylmethyl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133143359
(2R,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 134690539
(2S,3aS,7aS)-6-[(5-methylfuran-2-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369667
(2R,3aS,7aS)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369476
(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylpyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125190339
(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369792
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366745
(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171695968
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369771
(2R,3aR,7aR)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(furan-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124802108

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 124815526) is (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cn1cc(CN2CC[C@@H]3C[C@@H](c4nccs4)O[C@H]3C2)cn1.
What is the InChIKey of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is FQBXWPJTWXWETD-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-18-8-11(7-17-18)9-19-4-2-12-6-13(20-14(12)10-19)15-16-3-5-21-15/h3,5,7-8,12-14H,2,4,6,9-10H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 304.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 124815526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).