[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone

C19H22N2O3S — CID 124810349

IUPAC[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1nc(COC[C@@]23COC[C@@H]2CN(C(=O)c2ccccc2)C3)cs1
InChIInChI=1S/C19H22N2O3S/c1-14-20-17(10-25-14)9-24-13-19-11-21(7-16(19)8-23-12-19)18(22)15-5-3-2-4-6-15/h2-6,10,16H,7-9,11-13H2,1H3/t16-,19+/m0/s1
InChIKeyNYRHDXSRJGSSAE-QFBILLFUSA-N
MW358.46 g/mol
LogP2.76
Rot. Bonds5

About [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone

[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 124810349) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID124810349
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1nc(COC[C@@]23COC[C@@H]2CN(C(=O)c2ccccc2)C3)cs1
InChIInChI=1S/C19H22N2O3S/c1-14-20-17(10-25-14)9-24-13-19-11-21(7-16(19)8-23-12-19)18(22)15-5-3-2-4-6-15/h2-6,10,16H,7-9,11-13H2,1H3/t16-,19+/m0/s1
InChIKeyNYRHDXSRJGSSAE-QFBILLFUSA-N
XLogP2.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridin-2-ylmethanone
CID 97484600
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155833991
(3aR,6aR)-5-cyclopropylsulfonyl-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421150
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97421226
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 97421228
[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421260
[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-quinolin-6-ylmethanone
CID 97420894
1-[(3aR,6aR)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone
CID 97423207
[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 98896440
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421126
(3aS,6aS)-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124792510
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846443

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone (CID 124810349) is [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone is Cc1nc(COC[C@@]23COC[C@@H]2CN(C(=O)c2ccccc2)C3)cs1.
What is the InChIKey of [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is NYRHDXSRJGSSAE-QFBILLFUSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-20-17(10-25-14)9-24-13-19-11-21(7-16(19)8-23-12-19)18(22)15-5-3-2-4-6-15/h2-6,10,16H,7-9,11-13H2,1H3/t16-,19+/m0/s1.
What are the key properties of [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 358.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 124810349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).