methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate

C14H21N3O2S — CID 80576981

IUPACmethyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H21N3O2S/c1-19-13(18)8-11-10-20-14(15-11)17-7-3-6-16-5-2-4-12(16)9-17/h10,12H,2-9H2,1H3
InChIKeyQVVGZRCYAJZUBQ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 80576981) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
PubChem CID80576981
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(N2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H21N3O2S/c1-19-13(18)8-11-10-20-14(15-11)17-7-3-6-16-5-2-4-12(16)9-17/h10,12H,2-9H2,1H3
InChIKeyQVVGZRCYAJZUBQ-UHFFFAOYSA-N
XLogP1.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetate
CID 80576582
methyl 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107040506
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515
2-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576869
methyl 2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]acetate
CID 80576427
methyl 2-[2-(4-propylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576933
methyl 2-[2-[2-(hydroxymethyl)morpholin-4-yl]-1,3-thiazol-4-yl]acetate
CID 81217436
methyl 2-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 90150801
methyl 2-[2-(2-cyanomorpholin-4-yl)-1,3-thiazol-4-yl]acetate
CID 80576545
ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate
CID 80574460
2-[2-(3-ethoxypiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575700
methyl 2-[2-(2,4-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80576726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate (CID 80576981) is methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(N2CCCN3CCCC3C2)n1.
What is the InChIKey of methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is QVVGZRCYAJZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-19-13(18)8-11-10-20-14(15-11)17-7-3-6-16-5-2-4-12(16)9-17/h10,12H,2-9H2,1H3.
What are the key properties of methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 295.41 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80576981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).