[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone

C18H20N6O2 — CID 121178729

IUPAC[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCN1c1nc2ccccc2o1)N1CCC(n2nccn2)C1
InChIInChI=1S/C18H20N6O2/c25-17(22-11-7-13(12-22)24-19-8-9-20-24)15-5-3-10-23(15)18-21-14-4-1-2-6-16(14)26-18/h1-2,4,6,8-9,13,15H,3,5,7,10-12H2
InChIKeyXLDKMUZLHOZLMN-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.86
Rot. Bonds3

About [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone

[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 121178729) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID121178729
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCN1c1nc2ccccc2o1)N1CCC(n2nccn2)C1
InChIInChI=1S/C18H20N6O2/c25-17(22-11-7-13(12-22)24-19-8-9-20-24)15-5-3-10-23(15)18-21-14-4-1-2-6-16(14)26-18/h1-2,4,6,8-9,13,15H,3,5,7,10-12H2
InChIKeyXLDKMUZLHOZLMN-UHFFFAOYSA-N
XLogP1.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121151004
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154079
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[(2S)-1-(1,3-benzoxazol-2-yl)-2,3-dihydroindol-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 11617471
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 124878584

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 121178729) is [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone is O=C(C1CCCN1c1nc2ccccc2o1)N1CCC(n2nccn2)C1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XLDKMUZLHOZLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(22-11-7-13(12-22)24-19-8-9-20-24)15-5-3-10-23(15)18-21-14-4-1-2-6-16(14)26-18/h1-2,4,6,8-9,13,15H,3,5,7,10-12H2.
What are the key properties of [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 352.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121178729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).