2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone

C20H19ClN2O2S — CID 60574975

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O2S/c21-16-8-2-1-6-14(16)12-15-7-5-11-23(15)19(24)13-26-20-22-17-9-3-4-10-18(17)25-20/h1-4,6,8-10,15H,5,7,11-13H2
InChIKeyASMPHGXIIVHOOI-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.81
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 60574975) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID60574975
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O2S/c21-16-8-2-1-6-14(16)12-15-7-5-11-23(15)19(24)13-26-20-22-17-9-3-4-10-18(17)25-20/h1-4,6,8-10,15H,5,7,11-13H2
InChIKeyASMPHGXIIVHOOI-UHFFFAOYSA-N
XLogP4.81
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90587487
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568356
4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 51140007

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone (CID 60574975) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCCC1Cc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ASMPHGXIIVHOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-16-8-2-1-6-14(16)12-15-7-5-11-23(15)19(24)13-26-20-22-17-9-3-4-10-18(17)25-20/h1-4,6,8-10,15H,5,7,11-13H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 386.90 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 60574975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).