[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone

C20H22N4O3S — CID 95220259

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESCc1nc2cc(OCc3nc(C(=O)N4CCN5CCC[C@H]5C4)co3)ccc2s1
InChIInChI=1S/C20H22N4O3S/c1-13-21-16-9-15(4-5-18(16)28-13)26-12-19-22-17(11-27-19)20(25)24-8-7-23-6-2-3-14(23)10-24/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3/t14-/m0/s1
InChIKeyCETNWOILNKBGBI-AWEZNQCLSA-N
MW398.49 g/mol
LogP3.09
Rot. Bonds4

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 95220259) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
PubChem CID95220259
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESCc1nc2cc(OCc3nc(C(=O)N4CCN5CCC[C@H]5C4)co3)ccc2s1
InChIInChI=1S/C20H22N4O3S/c1-13-21-16-9-15(4-5-18(16)28-13)26-12-19-22-17(11-27-19)20(25)24-8-7-23-6-2-3-14(23)10-24/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3/t14-/m0/s1
InChIKeyCETNWOILNKBGBI-AWEZNQCLSA-N
XLogP3.09
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone with MolForge

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Related Compounds

N-[(3R)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 97147508
N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 97147507
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 45240305
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95226335
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-oxazole-4-carboxamide
CID 97148539
N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 56741300
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-(quinolin-8-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95394174
N-[(2R)-2-hydroxy-3-methoxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 97128643
N-[(2S)-2,3-dihydroxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 56749315
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 42508088
N-[(2S)-2-hydroxypropyl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95209846
N-hexan-3-yl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72927326

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone (CID 95220259) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone is Cc1nc2cc(OCc3nc(C(=O)N4CCN5CCC[C@H]5C4)co3)ccc2s1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is CETNWOILNKBGBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-21-16-9-15(4-5-18(16)28-13)26-12-19-22-17(11-27-19)20(25)24-8-7-23-6-2-3-14(23)10-24/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3/t14-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 398.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 95220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).