1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone

C24H30N4O2S — CID 95858035

IUPAC1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCC[C@H]2CN(Cc3c(C)nc4sccn34)C[C@H]21
InChIInChI=1S/C24H30N4O2S/c1-17-20(28-11-12-31-24(28)25-17)15-26-14-19-8-5-6-10-27(21(19)16-26)23(29)13-18-7-3-4-9-22(18)30-2/h3-4,7,9,11-12,19,21H,5-6,8,10,13-16H2,1-2H3/t19-,21+/m0/s1
InChIKeySMJZFOMAMJFVLK-PZJWPPBQSA-N
MW438.60 g/mol
LogP3.77
Rot. Bonds5

About 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone

1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 95858035) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID95858035
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCC[C@H]2CN(Cc3c(C)nc4sccn34)C[C@H]21
InChIInChI=1S/C24H30N4O2S/c1-17-20(28-11-12-31-24(28)25-17)15-26-14-19-8-5-6-10-27(21(19)16-26)23(29)13-18-7-3-4-9-22(18)30-2/h3-4,7,9,11-12,19,21H,5-6,8,10,13-16H2,1-2H3/t19-,21+/m0/s1
InChIKeySMJZFOMAMJFVLK-PZJWPPBQSA-N
XLogP3.77
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

(2-methoxyphenyl)-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 56902651
1-[(3aR,8aR)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110136278
1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95281338
[(5aS,8aS)-7-[(2-methoxy-5-methylphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92556233
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
2-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 45215294
[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 92563425
methyl (2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835759
4-[1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765812
2-(2-methoxyphenyl)-1-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethanone
CID 95293833
1-[2-(2,2-diphenylethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 22909573
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 95858035) is 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCCC[C@H]2CN(Cc3c(C)nc4sccn34)C[C@H]21.
What is the InChIKey of 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is SMJZFOMAMJFVLK-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-20(28-11-12-31-24(28)25-17)15-26-14-19-8-5-6-10-27(21(19)16-26)23(29)13-18-7-3-4-9-22(18)30-2/h3-4,7,9,11-12,19,21H,5-6,8,10,13-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 438.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 95858035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).