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

C19H21N3O3S — CID 75132020

IUPAC5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(Cc4cccnc4)C3)nc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-26(23,24)16-5-6-18-17(10-16)21-19(25-18)15-7-9-22(13-15)12-14-4-3-8-20-11-14/h3-6,8,10-11,15H,2,7,9,12-13H2,1H3
InChIKeyAOXBCZPFMAASEZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.01
Rot. Bonds5

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

5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 75132020) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID75132020
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(Cc4cccnc4)C3)nc2c1
InChIInChI=1S/C19H21N3O3S/c1-2-26(23,24)16-5-6-18-17(10-16)21-19(25-18)15-7-9-22(13-15)12-14-4-3-8-20-11-14/h3-6,8,10-11,15H,2,7,9,12-13H2,1H3
InChIKeyAOXBCZPFMAASEZ-UHFFFAOYSA-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-[1-(pyridin-3-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-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole (CID 75132020) is 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(C3CCN(Cc4cccnc4)C3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is AOXBCZPFMAASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-26(23,24)16-5-6-18-17(10-16)21-19(25-18)15-7-9-22(13-15)12-14-4-3-8-20-11-14/h3-6,8,10-11,15H,2,7,9,12-13H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
5-ethylsulfonyl-2-[1-(pyridin-3-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-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 75132020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).