4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C15H17N3O2S — CID 122131298

IUPAC4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1onc2c1CCCC2)N1CCCC1c1nccs1
InChIInChI=1S/C15H17N3O2S/c19-15(13-10-4-1-2-5-11(10)17-20-13)18-8-3-6-12(18)14-16-7-9-21-14/h7,9,12H,1-6,8H2
InChIKeyXZQULIZOJQXRDX-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.99
Rot. Bonds2

About 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 122131298) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID122131298
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1onc2c1CCCC2)N1CCCC1c1nccs1
InChIInChI=1S/C15H17N3O2S/c19-15(13-10-4-1-2-5-11(10)17-20-13)18-8-3-6-12(18)14-16-7-9-21-14/h7,9,12H,1-6,8H2
InChIKeyXZQULIZOJQXRDX-UHFFFAOYSA-N
XLogP2.99
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 138034649
[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126428959
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768613
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99928980
2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 66584691
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
CID 110750323
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 72896225
(2-propyl-1,3-thiazol-4-yl)-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 72940869
cyclohexyl 2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 58171477
cyclobutyl-[4-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 97154928
[4-(tetrazol-1-ylmethyl)phenyl]-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 95148870
3-[(2R)-oxolan-2-yl]-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761192

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 122131298) is 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1onc2c1CCCC2)N1CCCC1c1nccs1.
What is the InChIKey of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XZQULIZOJQXRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-15(13-10-4-1-2-5-11(10)17-20-13)18-8-3-6-12(18)14-16-7-9-21-14/h7,9,12H,1-6,8H2.
What are the key properties of 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 303.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 122131298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).