(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C18H20F2N2O2S — CID 155875716

IUPAC(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCc1nc(CO[C@@H]2CN(Cc3ccc(F)c(F)c3)[C@@H]3COC[C@@H]32)cs1
InChIInChI=1S/C18H20F2N2O2S/c1-11-21-13(10-25-11)7-24-18-6-22(17-9-23-8-14(17)18)5-12-2-3-15(19)16(20)4-12/h2-4,10,14,17-18H,5-9H2,1H3/t14-,17+,18+/m0/s1
InChIKeySHHJVYGTSGXVGW-BMGDILEWSA-N
MW366.43 g/mol
LogP3.15
Rot. Bonds5

About (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 155875716) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID155875716
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCc1nc(CO[C@@H]2CN(Cc3ccc(F)c(F)c3)[C@@H]3COC[C@@H]32)cs1
InChIInChI=1S/C18H20F2N2O2S/c1-11-21-13(10-25-11)7-24-18-6-22(17-9-23-8-14(17)18)5-12-2-3-15(19)16(20)4-12/h2-4,10,14,17-18H,5-9H2,1H3/t14-,17+,18+/m0/s1
InChIKeySHHJVYGTSGXVGW-BMGDILEWSA-N
XLogP3.15
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Related Compounds

(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97378627
(3R,3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171695746
(3R,3aR,6aS)-1-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171695103
4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 155874533
(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459621
(3S,3aR,6aS)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole
CID 154776388
[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 107686349
(3S,3aR,6aS)-1-[(3-methoxyphenyl)methyl]-3-prop-2-enoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 155877326
4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
CID 107691593
4-[[(3R,4S)-3-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 125187099
(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155877318
(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155828083

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 155875716) is (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is Cc1nc(CO[C@@H]2CN(Cc3ccc(F)c(F)c3)[C@@H]3COC[C@@H]32)cs1.
What is the InChIKey of (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is SHHJVYGTSGXVGW-BMGDILEWSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-11-21-13(10-25-11)7-24-18-6-22(17-9-23-8-14(17)18)5-12-2-3-15(19)16(20)4-12/h2-4,10,14,17-18H,5-9H2,1H3/t14-,17+,18+/m0/s1.
What are the key properties of (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 366.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 155875716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).