methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate

C19H24N4O3S — CID 172659954

IUPACmethyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H]3C[C@@H](Nc4ccccn4)[C@H](OC)C[C@H]3C2)s1
InChIInChI=1S/C19H24N4O3S/c1-25-15-8-13-11-23(19-21-9-16(27-19)18(24)26-2)10-12(13)7-14(15)22-17-5-3-4-6-20-17/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,20,22)/t12-,13+,14-,15-/m1/s1
InChIKeyRDTURSNVAIFISU-LXTVHRRPSA-N
MW388.49 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 172659954) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID172659954
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Namemethyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@H]3C[C@@H](Nc4ccccn4)[C@H](OC)C[C@H]3C2)s1
InChIInChI=1S/C19H24N4O3S/c1-25-15-8-13-11-23(19-21-9-16(27-19)18(24)26-2)10-12(13)7-14(15)22-17-5-3-4-6-20-17/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,20,22)/t12-,13+,14-,15-/m1/s1
InChIKeyRDTURSNVAIFISU-LXTVHRRPSA-N
XLogP2.67
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
CID 175646232
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669908
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172661442
(3aS,5R,6R,7aR)-2-(cyclopentylmethylsulfonyl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669552
(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656974
methyl 2-(2,6-dimethylthiomorpholin-4-yl)-1,3-thiazole-5-carboxylate
CID 80571506
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 172655558
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,6-dimethylpyridin-4-one
CID 172663239
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
CID 172658705
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 172665470
methyl 2-(4-benzoylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69199219
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
CID 104961724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate (CID 172659954) is methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@H]3C[C@@H](Nc4ccccn4)[C@H](OC)C[C@H]3C2)s1.
What is the InChIKey of methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is RDTURSNVAIFISU-LXTVHRRPSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-25-15-8-13-11-23(19-21-9-16(27-19)18(24)26-2)10-12(13)7-14(15)22-17-5-3-4-6-20-17/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,20,22)/t12-,13+,14-,15-/m1/s1.
What are the key properties of methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 172659954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).