4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole

C15H22N2OS — CID 97220170

IUPAC4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole
SMILESCO[C@H](C)c1nc(CN2C[C@H]3CC=CC[C@@H]3C2)cs1
InChIInChI=1S/C15H22N2OS/c1-11(18-2)15-16-14(10-19-15)9-17-7-12-5-3-4-6-13(12)8-17/h3-4,10-13H,5-9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyDNAYWIZAHIRSBF-JHJVBQTASA-N
MW278.42 g/mol
LogP3.25
Rot. Bonds4

About 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole

4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole (PubChem CID 97220170) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole
PubChem CID97220170
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole
SMILESCO[C@H](C)c1nc(CN2C[C@H]3CC=CC[C@@H]3C2)cs1
InChIInChI=1S/C15H22N2OS/c1-11(18-2)15-16-14(10-19-15)9-17-7-12-5-3-4-6-13(12)8-17/h3-4,10-13H,5-9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyDNAYWIZAHIRSBF-JHJVBQTASA-N
XLogP3.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole with MolForge

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Related Compounds

2-[(1S)-1-methoxyethyl]-4-(piperazin-1-ylmethyl)-1,3-thiazole
CID 95789668
[1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]methanol
CID 111612856
4-ethyl-2-(1-methoxyethyl)-1,3-thiazole
CID 115680000
1-[4-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120853138
2-[(1S)-1-methoxyethyl]-4-(triazol-1-ylmethyl)-1,3-thiazole
CID 99621422
methyl (6R)-6-methyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine-2-carboxylate
CID 71970330
5-fluoro-1-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]pyridin-2-one
CID 99831395
[6-methyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholin-2-yl]methanol
CID 102935921
(2S)-2-methyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 94381346
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 51086523
N-methyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 55168538
N-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 119923292

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole?
The IUPAC name of 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole (CID 97220170) is 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole?
The canonical SMILES for 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole is CO[C@H](C)c1nc(CN2C[C@H]3CC=CC[C@@H]3C2)cs1.
What is the InChIKey of 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole?
The InChIKey is DNAYWIZAHIRSBF-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11(18-2)15-16-14(10-19-15)9-17-7-12-5-3-4-6-13(12)8-17/h3-4,10-13H,5-9H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole?
4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole has a molecular weight of 278.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-2-[(1R)-1-methoxyethyl]-1,3-thiazole is sourced from PubChem (CID 97220170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).