N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H23N3O3S — CID 17120469

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4CC)C3)sc2c1
InChIInChI=1S/C22H23N3O3S/c1-3-14-7-5-6-8-18(14)25-13-15(11-20(25)26)21(27)24-22-23-17-10-9-16(28-4-2)12-19(17)29-22/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,24,27)
InChIKeyIXLMFJOKQSPXFP-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.25
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17120469) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17120469
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4CC)C3)sc2c1
InChIInChI=1S/C22H23N3O3S/c1-3-14-7-5-6-8-18(14)25-13-15(11-20(25)26)21(27)24-22-23-17-10-9-16(28-4-2)12-19(17)29-22/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,24,27)
InChIKeyIXLMFJOKQSPXFP-UHFFFAOYSA-N
XLogP4.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767840
1-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108810021
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351076
1-(4-ethoxyphenyl)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204339
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
4-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 88910072
1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153657
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17120469) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc2nc(NC(=O)C3CC(=O)N(c4ccccc4CC)C3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IXLMFJOKQSPXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-14-7-5-6-8-18(14)25-13-15(11-20(25)26)21(27)24-22-23-17-10-9-16(28-4-2)12-19(17)29-22/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,24,27).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).