(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H21N3O2S — CID 97366353

IUPAC(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1nc(CN2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-19-13(11-23-12)9-20-10-15(17-14(20)5-4-8-21-17)22-16-6-2-3-7-18-16/h2-3,6-7,11,14-15,17H,4-5,8-10H2,1H3/t14-,15-,17+/m1/s1
InChIKeyQNDDZMVFDFSQTR-INMHGKMJSA-N
MW331.44 g/mol
LogP2.66
Rot. Bonds4

About (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366353) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366353
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1nc(CN2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cs1
InChIInChI=1S/C17H21N3O2S/c1-12-19-13(11-23-12)9-20-10-15(17-14(20)5-4-8-21-17)22-16-6-2-3-7-18-16/h2-3,6-7,11,14-15,17H,4-5,8-10H2,1H3/t14-,15-,17+/m1/s1
InChIKeyQNDDZMVFDFSQTR-INMHGKMJSA-N
XLogP2.66
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98777595
(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835128
2-[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
CID 97388350
(3R,3aS,7aR)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824000
(3R,3aS,7aR)-1-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366376
(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139675
(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380776
(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133136608
(3R,3aS,7aR)-1-methylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366377
(3R,3aR,7aS)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139976
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366353) is (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1nc(CN2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cs1.
What is the InChIKey of (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is QNDDZMVFDFSQTR-INMHGKMJSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-19-13(11-23-12)9-20-10-15(17-14(20)5-4-8-21-17)22-16-6-2-3-7-18-16/h2-3,6-7,11,14-15,17H,4-5,8-10H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 331.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).