N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C22H23N3O2S — CID 108767836

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCCc1ccc2nc(NC(=O)C3CC(=O)N(C(C)c4ccccc4)C3)sc2c1
InChIInChI=1S/C22H23N3O2S/c1-3-15-9-10-18-19(11-15)28-22(23-18)24-21(27)17-12-20(26)25(13-17)14(2)16-7-5-4-6-8-16/h4-11,14,17H,3,12-13H2,1-2H3,(H,23,24,27)
InChIKeyPYDPUSJRUQHXLC-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.41
Rot. Bonds5

About N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108767836) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108767836
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCCc1ccc2nc(NC(=O)C3CC(=O)N(C(C)c4ccccc4)C3)sc2c1
InChIInChI=1S/C22H23N3O2S/c1-3-15-9-10-18-19(11-15)28-22(23-18)24-21(27)17-12-20(26)25(13-17)14(2)16-7-5-4-6-8-16/h4-11,14,17H,3,12-13H2,1-2H3,(H,23,24,27)
InChIKeyPYDPUSJRUQHXLC-UHFFFAOYSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108766150
methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767840
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
(3R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 7394287
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 3536846
(3S)-N-(6-ethyl-1,3-benzothiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 94174817
(3R)-N-(1,3-benzothiazol-2-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364843
(3S)-N-(1,3-benzothiazol-2-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364846
(3R)-5-oxo-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 7220338
1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108760829

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108767836) is N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is CCc1ccc2nc(NC(=O)C3CC(=O)N(C(C)c4ccccc4)C3)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is PYDPUSJRUQHXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-15-9-10-18-19(11-15)28-22(23-18)24-21(27)17-12-20(26)25(13-17)14(2)16-7-5-4-6-8-16/h4-11,14,17H,3,12-13H2,1-2H3,(H,23,24,27).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108767836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).