[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C18H21N3O3S — CID 97421125

IUPAC[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cs1
InChIInChI=1S/C18H21N3O3S/c1-13-20-16(9-25-13)17(22)21-6-15-8-24-12-18(15,10-21)11-23-7-14-3-2-4-19-5-14/h2-5,9,15H,6-8,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyAHFRYNSJMNZPOZ-CRAIPNDOSA-N
MW359.45 g/mol
LogP2.15
Rot. Bonds5

About [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 97421125) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID97421125
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cs1
InChIInChI=1S/C18H21N3O3S/c1-13-20-16(9-25-13)17(22)21-6-15-8-24-12-18(15,10-21)11-23-7-14-3-2-4-19-5-14/h2-5,9,15H,6-8,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyAHFRYNSJMNZPOZ-CRAIPNDOSA-N
XLogP2.15
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 97421125) is [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)cs1.
What is the InChIKey of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is AHFRYNSJMNZPOZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-20-16(9-25-13)17(22)21-6-15-8-24-12-18(15,10-21)11-23-7-14-3-2-4-19-5-14/h2-5,9,15H,6-8,10-12H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 359.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97421125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).