2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole

C18H28N2O2S — CID 124790331

IUPAC2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2C[C@@H]3CCC[C@]3(COCC3CCOCC3)C2)n1
InChIInChI=1S/C18H28N2O2S/c1-2-16-10-20(11-17-19-6-9-23-17)13-18(16,5-1)14-22-12-15-3-7-21-8-4-15/h6,9,15-16H,1-5,7-8,10-14H2/t16-,18+/m0/s1
InChIKeyIGPZDABBFUFXIX-FUHWJXTLSA-N
MW336.50 g/mol
LogP3.19
Rot. Bonds6

About 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole

2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole (PubChem CID 124790331) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
PubChem CID124790331
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2C[C@@H]3CCC[C@]3(COCC3CCOCC3)C2)n1
InChIInChI=1S/C18H28N2O2S/c1-2-16-10-20(11-17-19-6-9-23-17)13-18(16,5-1)14-22-12-15-3-7-21-8-4-15/h6,9,15-16H,1-5,7-8,10-14H2/t16-,18+/m0/s1
InChIKeyIGPZDABBFUFXIX-FUHWJXTLSA-N
XLogP3.19
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124791689
2-[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
CID 97484718
[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124809858
4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131647084
1-[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124794951
(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155846304
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methylphenyl)methanone
CID 97421425
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421011
1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
CID 125223054
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023690
(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid
CID 155879520
(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364255

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole (CID 124790331) is 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole is c1csc(CN2C[C@@H]3CCC[C@]3(COCC3CCOCC3)C2)n1.
What is the InChIKey of 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole?
The InChIKey is IGPZDABBFUFXIX-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-2-16-10-20(11-17-19-6-9-23-17)13-18(16,5-1)14-22-12-15-3-7-21-8-4-15/h6,9,15-16H,1-5,7-8,10-14H2/t16-,18+/m0/s1.
What are the key properties of 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole?
2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole has a molecular weight of 336.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 124790331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).