(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

C17H21N3O2S — CID 133139976

IUPAC(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
SMILESCc1csc(CN2C[C@@H](Oc3cccnc3)[C@@H]3OCCC[C@@H]32)n1
InChIInChI=1S/C17H21N3O2S/c1-12-11-23-16(19-12)10-20-9-15(17-14(20)5-3-7-21-17)22-13-4-2-6-18-8-13/h2,4,6,8,11,14-15,17H,3,5,7,9-10H2,1H3/t14-,15+,17+/m0/s1
InChIKeyXNTNTZPYSYQYEF-ZMSDIMECSA-N
MW331.44 g/mol
LogP2.66
Rot. Bonds4

About (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

(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 (PubChem CID 133139976) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133139976
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(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
SMILESCc1csc(CN2C[C@@H](Oc3cccnc3)[C@@H]3OCCC[C@@H]32)n1
InChIInChI=1S/C17H21N3O2S/c1-12-11-23-16(19-12)10-20-9-15(17-14(20)5-3-7-21-17)22-13-4-2-6-18-8-13/h2,4,6,8,11,14-15,17H,3,5,7,9-10H2,1H3/t14-,15+,17+/m0/s1
InChIKeyXNTNTZPYSYQYEF-ZMSDIMECSA-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,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 with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155854262
(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
(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823799
2-[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-N,N-diethylethanamine
CID 125188332
(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835297
(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
(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829618
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133137092
(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
(4aS,7R,7aR)-7-pyridin-3-yloxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365503

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1csc(CN2C[C@@H](Oc3cccnc3)[C@@H]3OCCC[C@@H]32)n1.
What is the InChIKey of (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?
The InChIKey is XNTNTZPYSYQYEF-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-11-23-16(19-12)10-20-9-15(17-14(20)5-3-7-21-17)22-13-4-2-6-18-8-13/h2,4,6,8,11,14-15,17H,3,5,7,9-10H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 133139976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).