[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone

C17H21N3O3S — CID 97459610

IUPAC[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1nc(CO[C@H]2CN(C(=O)c3cccn3C)[C@@H]3COC[C@H]23)cs1
InChIInChI=1S/C17H21N3O3S/c1-11-18-12(10-24-11)7-23-16-6-20(15-9-22-8-13(15)16)17(21)14-4-3-5-19(14)2/h3-5,10,13,15-16H,6-9H2,1-2H3/t13-,15+,16-/m0/s1
InChIKeyOMCRKKBWDPSDSA-IMJJTQAJSA-N
MW347.44 g/mol
LogP1.85
Rot. Bonds4

About [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone

[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97459610) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97459610
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1nc(CO[C@H]2CN(C(=O)c3cccn3C)[C@@H]3COC[C@H]23)cs1
InChIInChI=1S/C17H21N3O3S/c1-11-18-12(10-24-11)7-23-16-6-20(15-9-22-8-13(15)16)17(21)14-4-3-5-19(14)2/h3-5,10,13,15-16H,6-9H2,1-2H3/t13-,15+,16-/m0/s1
InChIKeyOMCRKKBWDPSDSA-IMJJTQAJSA-N
XLogP1.85
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 97459610) is [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone is Cc1nc(CO[C@H]2CN(C(=O)c3cccn3C)[C@@H]3COC[C@H]23)cs1.
What is the InChIKey of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is OMCRKKBWDPSDSA-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-18-12(10-24-11)7-23-16-6-20(15-9-22-8-13(15)16)17(21)14-4-3-5-19(14)2/h3-5,10,13,15-16H,6-9H2,1-2H3/t13-,15+,16-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97459610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).