[3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone

C23H21N3O2S — CID 91559573

IUPAC[3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCN(c1nc2ccccc2o1)C1CCN(C(=O)c2ccccc2-c2cccs2)C1
InChIInChI=1S/C23H21N3O2S/c1-25(23-24-19-9-4-5-10-20(19)28-23)16-12-13-26(15-16)22(27)18-8-3-2-7-17(18)21-11-6-14-29-21/h2-11,14,16H,12-13,15H2,1H3
InChIKeyHBQDBQSSPBXOOT-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.91
Rot. Bonds4

About [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone

[3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 91559573) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID91559573
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name[3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESCN(c1nc2ccccc2o1)C1CCN(C(=O)c2ccccc2-c2cccs2)C1
InChIInChI=1S/C23H21N3O2S/c1-25(23-24-19-9-4-5-10-20(19)28-23)16-12-13-26(15-16)22(27)18-8-3-2-7-17(18)21-11-6-14-29-21/h2-11,14,16H,12-13,15H2,1H3
InChIKeyHBQDBQSSPBXOOT-UHFFFAOYSA-N
XLogP4.91
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone (CID 91559573) is [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone is CN(c1nc2ccccc2o1)C1CCN(C(=O)c2ccccc2-c2cccs2)C1.
What is the InChIKey of [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is HBQDBQSSPBXOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-25(23-24-19-9-4-5-10-20(19)28-23)16-12-13-26(15-16)22(27)18-8-3-2-7-17(18)21-11-6-14-29-21/h2-11,14,16H,12-13,15H2,1H3.
What are the key properties of [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone?
[3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 403.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidin-1-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 91559573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).