5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole

C19H21N3O3S — CID 51137140

IUPAC5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccccn4)C3)nc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-26(23,24)16-6-7-18-17(11-16)21-19(25-18)14-8-10-22(12-14)13-15-5-3-4-9-20-15/h3-7,9,11,14H,2,8,10,12-13H2,1H3/t14-/m0/s1
InChIKeyJUQWACAANSKJFZ-AWEZNQCLSA-N
MW371.46 g/mol
LogP3.01
Rot. Bonds5

About 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole

5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 51137140) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID51137140
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccccn4)C3)nc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-26(23,24)16-6-7-18-17(11-16)21-19(25-18)14-8-10-22(12-14)13-15-5-3-4-9-20-15/h3-7,9,11,14H,2,8,10,12-13H2,1H3/t14-/m0/s1
InChIKeyJUQWACAANSKJFZ-AWEZNQCLSA-N
XLogP3.01
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole (CID 51137140) is 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc([C@H]3CCN(Cc4ccccn4)C3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is JUQWACAANSKJFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-26(23,24)16-6-7-18-17(11-16)21-19(25-18)14-8-10-22(12-14)13-15-5-3-4-9-20-15/h3-7,9,11,14H,2,8,10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 371.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 51137140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).