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

C13H19N3O2S — CID 80571298

IUPACmethyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN3CCCC3C2)s1
InChIInChI=1S/C13H19N3O2S/c1-18-12(17)11-8-14-13(19-11)16-7-3-6-15-5-2-4-10(15)9-16/h8,10H,2-7,9H2,1H3
InChIKeyGPIQTMOHKRJZFN-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.60
Rot. Bonds2

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

methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 80571298) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID80571298
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN3CCCC3C2)s1
InChIInChI=1S/C13H19N3O2S/c1-18-12(17)11-8-14-13(19-11)16-7-3-6-15-5-2-4-10(15)9-16/h8,10H,2-7,9H2,1H3
InChIKeyGPIQTMOHKRJZFN-UHFFFAOYSA-N
XLogP1.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate (CID 80571298) is methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCCN3CCCC3C2)s1.
What is the InChIKey of methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is GPIQTMOHKRJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-18-12(17)11-8-14-13(19-11)16-7-3-6-15-5-2-4-10(15)9-16/h8,10H,2-7,9H2,1H3.
What are the key properties of methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).