(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

C17H21N3O2S — CID 97378627

IUPAC(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
SMILESCc1nc(CO[C@@H]2CN(Cc3cccnc3)[C@@H]3COC[C@@H]32)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-19-14(11-23-12)8-22-17-7-20(16-10-21-9-15(16)17)6-13-3-2-4-18-5-13/h2-5,11,15-17H,6-10H2,1H3/t15-,16+,17+/m0/s1
InChIKeyYHOUUDFTHBEUDT-GVDBMIGSSA-N
MW331.44 g/mol
LogP2.26
Rot. Bonds5

About (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

(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 (PubChem CID 97378627) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97378627
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(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
SMILESCc1nc(CO[C@@H]2CN(Cc3cccnc3)[C@@H]3COC[C@@H]32)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-19-14(11-23-12)8-22-17-7-20(16-10-21-9-15(16)17)6-13-3-2-4-18-5-13/h2-5,11,15-17H,6-10H2,1H3/t15-,16+,17+/m0/s1
InChIKeyYHOUUDFTHBEUDT-GVDBMIGSSA-N
XLogP2.26
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365961
(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
(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
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
N-[2-[(3R,3aS,6aR)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-oxoethyl]acetamide
CID 125240073
(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
4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155852030
[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826994
(4aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131654225
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CO[C@@H]2CN(Cc3cccnc3)[C@@H]3COC[C@@H]32)cs1.
What is the InChIKey of (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?
The InChIKey is YHOUUDFTHBEUDT-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-19-14(11-23-12)8-22-17-7-20(16-10-21-9-15(16)17)6-13-3-2-4-18-5-13/h2-5,11,15-17H,6-10H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97378627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).