1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

C21H21ClN2O2S — CID 97002467

IUPAC1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-14-18(23-21(26-14)19-9-5-11-27-19)13-20(25)24-10-4-7-16(24)12-15-6-2-3-8-17(15)22/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3/t16-/m0/s1
InChIKeyHNLBKGMYDFCCOV-INIZCTEOSA-N
MW400.93 g/mol
LogP5.14
Rot. Bonds5

About 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 97002467) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
PubChem CID97002467
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
SMILESCc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@H]1Cc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-14-18(23-21(26-14)19-9-5-11-27-19)13-20(25)24-10-4-7-16(24)12-15-6-2-3-8-17(15)22/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3/t16-/m0/s1
InChIKeyHNLBKGMYDFCCOV-INIZCTEOSA-N
XLogP5.14
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (CID 97002467) is 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is Cc1oc(-c2cccs2)nc1CC(=O)N1CCC[C@H]1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
The InChIKey is HNLBKGMYDFCCOV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14-18(23-21(26-14)19-9-5-11-27-19)13-20(25)24-10-4-7-16(24)12-15-6-2-3-8-17(15)22/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone?
1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 400.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 97002467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).