(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

C13H21N3OS — CID 97461289

IUPAC(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCN(C)[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H21N3OS/c1-15(2)12-9-17-8-10-5-16(6-11(10)12)7-13-14-3-4-18-13/h3-4,10-12H,5-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeySYTLPLCJWYJBJL-SRVKXCTJSA-N
MW267.40 g/mol
LogP1.15
Rot. Bonds3

About (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine

(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (PubChem CID 97461289) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.

Molecular Properties

Compound Name(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
PubChem CID97461289
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
SMILESCN(C)[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21
InChIInChI=1S/C13H21N3OS/c1-15(2)12-9-17-8-10-5-16(6-11(10)12)7-13-14-3-4-18-13/h3-4,10-12H,5-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeySYTLPLCJWYJBJL-SRVKXCTJSA-N
XLogP1.15
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine with MolForge

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Related Compounds

(2R,3aS,6aS)-2-methyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369160
(2S,3aS,7aS)-2-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97385057
(2R,3aS,7aS)-2-methyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97392664
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459566
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118745959
(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826447
(4aS,7aR)-4-propan-2-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124803650
2-[(4aS,7aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine
CID 124806736
2-methoxy-N-[oxolan-3-yl(1,3-thiazol-2-yl)methyl]ethanamine
CID 62544273
N-methyl-1-(oxan-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 75384086
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 78943155
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 79078530

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The IUPAC name of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine (CID 97461289) is (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine.
What is the SMILES notation for (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The canonical SMILES for (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is CN(C)[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21.
What is the InChIKey of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
The InChIKey is SYTLPLCJWYJBJL-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-15(2)12-9-17-8-10-5-16(6-11(10)12)7-13-14-3-4-18-13/h3-4,10-12H,5-9H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine?
(3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine has a molecular weight of 267.40 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine is sourced from PubChem (CID 97461289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).