2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole

C20H28N4OS — CID 154812918

IUPAC2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4nccs4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C20H28N4OS/c1-14-8-22-24(9-14)18-6-16-10-23(12-20-21-4-5-26-20)11-17(16)7-19(18)25-13-15-2-3-15/h4-5,8-9,15-19H,2-3,6-7,10-13H2,1H3/t16-,17+,18-,19-/m0/s1
InChIKeyWVBYYTVHRBNAFA-RDGPPVDQSA-N
MW372.54 g/mol
LogP3.53
Rot. Bonds6

About 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole

2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole (PubChem CID 154812918) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
PubChem CID154812918
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4nccs4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C20H28N4OS/c1-14-8-22-24(9-14)18-6-16-10-23(12-20-21-4-5-26-20)11-17(16)7-19(18)25-13-15-2-3-15/h4-5,8-9,15-19H,2-3,6-7,10-13H2,1H3/t16-,17+,18-,19-/m0/s1
InChIKeyWVBYYTVHRBNAFA-RDGPPVDQSA-N
XLogP3.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

2-[[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 176507035
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812935
(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812962
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176503600
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812896
(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812976
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812850
(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813065
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(oxan-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812851
2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 171156152
2-[[(2S,6S)-2,6-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 99832802
2-[1-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176503276

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole (CID 154812918) is 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole is Cc1cnn([C@H]2C[C@H]3CN(Cc4nccs4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
The InChIKey is WVBYYTVHRBNAFA-RDGPPVDQSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-14-8-22-24(9-14)18-6-16-10-23(12-20-21-4-5-26-20)11-17(16)7-19(18)25-13-15-2-3-15/h4-5,8-9,15-19H,2-3,6-7,10-13H2,1H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole?
2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole has a molecular weight of 372.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 154812918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).