7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H21N3O3S — CID 166265508

IUPAC7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2[C@H](CO)C[C@@H]3OCC[C@@H]32)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C20H21N3O3S/c24-11-15-9-18-16(6-7-26-18)22(15)10-14-8-19(25)23-17(12-27-20(23)21-14)13-4-2-1-3-5-13/h1-5,8,12,15-16,18,24H,6-7,9-11H2/t15-,16-,18-/m0/s1
InChIKeyWWHMKTBMFGSMGE-BQFCYCMXSA-N
MW383.47 g/mol
LogP2.15
Rot. Bonds4

About 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 166265508) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID166265508
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2[C@H](CO)C[C@@H]3OCC[C@@H]32)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C20H21N3O3S/c24-11-15-9-18-16(6-7-26-18)22(15)10-14-8-19(25)23-17(12-27-20(23)21-14)13-4-2-1-3-5-13/h1-5,8,12,15-16,18,24H,6-7,9-11H2/t15-,16-,18-/m0/s1
InChIKeyWWHMKTBMFGSMGE-BQFCYCMXSA-N
XLogP2.15
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 166265508) is 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2[C@H](CO)C[C@@H]3OCC[C@@H]32)nc2scc(-c3ccccc3)n12.
What is the InChIKey of 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WWHMKTBMFGSMGE-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-11-15-9-18-16(6-7-26-18)22(15)10-14-8-19(25)23-17(12-27-20(23)21-14)13-4-2-1-3-5-13/h1-5,8,12,15-16,18,24H,6-7,9-11H2/t15-,16-,18-/m0/s1.
What are the key properties of 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 383.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aS,5S,6aS)-5-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 166265508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).