4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole

C16H21N3OS — CID 95768126

IUPAC4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESC[C@@H]1CN2CCC[C@@H]2CN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C16H21N3OS/c1-12-8-18-6-2-4-14(18)10-19(12)9-13-11-20-16(17-13)15-5-3-7-21-15/h3,5,7,11-12,14H,2,4,6,8-10H2,1H3/t12-,14-/m1/s1
InChIKeyAPCPMVDYDWJSDV-TZMCWYRMSA-N
MW303.43 g/mol
LogP3.07
Rot. Bonds3

About 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole

4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 95768126) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID95768126
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESC[C@@H]1CN2CCC[C@@H]2CN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C16H21N3OS/c1-12-8-18-6-2-4-14(18)10-19(12)9-13-11-20-16(17-13)15-5-3-7-21-15/h3,5,7,11-12,14H,2,4,6,8-10H2,1H3/t12-,14-/m1/s1
InChIKeyAPCPMVDYDWJSDV-TZMCWYRMSA-N
XLogP3.07
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole with MolForge

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Related Compounds

(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119910746
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
CID 61295934
1-[(2S)-2-[(2R)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95758428
4-[[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 56825237
2-[(6-chloro-2-pyridinyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038404
3-ethyl-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-amine
CID 81458720
4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 47064449
4-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 95310535
N',3-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144851
2-thiophen-2-yl-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 47012868
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-2-thiophen-2-yl-1,3-oxazole
CID 102682109

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole (CID 95768126) is 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole is C[C@@H]1CN2CCC[C@@H]2CN1Cc1coc(-c2cccs2)n1.
What is the InChIKey of 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is APCPMVDYDWJSDV-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-8-18-6-2-4-14(18)10-19(12)9-13-11-20-16(17-13)15-5-3-7-21-15/h3,5,7,11-12,14H,2,4,6,8-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 303.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 95768126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).