[(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

C19H19N3O3S — CID 45240305

IUPAC[(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
SMILESCc1nc2cc(OCc3nc(C(=O)N4C[C@H]5CC[C@H]4C5)co3)ccc2s1
InChIInChI=1S/C19H19N3O3S/c1-11-20-15-7-14(4-5-17(15)26-11)24-10-18-21-16(9-25-18)19(23)22-8-12-2-3-13(22)6-12/h4-5,7,9,12-13H,2-3,6,8,10H2,1H3/t12-,13-/m0/s1
InChIKeyQNJXJHODQZOGAY-STQMWFEESA-N
MW369.45 g/mol
LogP3.80
Rot. Bonds4

About [(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

[(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 (PubChem CID 45240305) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45240305
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[(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
SMILESCc1nc2cc(OCc3nc(C(=O)N4C[C@H]5CC[C@H]4C5)co3)ccc2s1
InChIInChI=1S/C19H19N3O3S/c1-11-20-15-7-14(4-5-17(15)26-11)24-10-18-21-16(9-25-18)19(23)22-8-12-2-3-13(22)6-12/h4-5,7,9,12-13H,2-3,6,8,10H2,1H3/t12-,13-/m0/s1
InChIKeyQNJXJHODQZOGAY-STQMWFEESA-N
XLogP3.80
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
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
N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 56741300
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-[(2S)-2-hydroxypropyl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95209846
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 42508088
N-hexan-3-yl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72927326
methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
CID 44542360
N-[(2S)-1-amino-1-oxopropan-2-yl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95218793
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-propan-2-yl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 56754794

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc2cc(OCc3nc(C(=O)N4C[C@H]5CC[C@H]4C5)co3)ccc2s1.
What is the InChIKey of [(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?
The InChIKey is QNJXJHODQZOGAY-STQMWFEESA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-20-15-7-14(4-5-17(15)26-11)24-10-18-21-16(9-25-18)19(23)22-8-12-2-3-13(22)6-12/h4-5,7,9,12-13H,2-3,6,8,10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 369.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 45240305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).