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

C17H24N4OS — CID 110136278

IUPAC1-[(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
SMILESCC(=O)N1CC[C@@H]2[C@H]1CCCCN2Cc1c(C)nc2sccn12
InChIInChI=1S/C17H24N4OS/c1-12-16(21-9-10-23-17(21)18-12)11-19-7-4-3-5-15-14(19)6-8-20(15)13(2)22/h9-10,14-15H,3-8,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyNFJRJBBDZPNGSU-HUUCEWRRSA-N
MW332.47 g/mol
LogP2.68
Rot. Bonds2

About 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

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 (PubChem CID 110136278) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110136278
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(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
SMILESCC(=O)N1CC[C@@H]2[C@H]1CCCCN2Cc1c(C)nc2sccn12
InChIInChI=1S/C17H24N4OS/c1-12-16(21-9-10-23-17(21)18-12)11-19-7-4-3-5-15-14(19)6-8-20(15)13(2)22/h9-10,14-15H,3-8,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyNFJRJBBDZPNGSU-HUUCEWRRSA-N
XLogP2.68
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

6-methyl-5-[[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 124955189
6-methyl-5-[[(2S)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 97159618
6-methyl-5-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 124993751
6-methyl-5-[[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 124993750
6-methyl-5-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 124985381
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
7-[[(2S)-2-cyclohexylpyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94476831
azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
CID 45182905
(5R)-9-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 124967124
(5S)-9-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 124967123
6-methyl-5-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
CID 38996171
7-[[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@@H]2[C@H]1CCCCN2Cc1c(C)nc2sccn12.
What is the InChIKey of 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?
The InChIKey is NFJRJBBDZPNGSU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-16(21-9-10-23-17(21)18-12)11-19-7-4-3-5-15-14(19)6-8-20(15)13(2)22/h9-10,14-15H,3-8,11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 332.47 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110136278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).