N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C27H24FN3O3S — CID 42905531

IUPACN-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)N(Cc3ccccc3)c3nc4ccc(F)cc4s3)CC2=O)cc1
InChIInChI=1S/C27H24FN3O3S/c1-2-34-22-11-9-21(10-12-22)30-17-19(14-25(30)32)26(33)31(16-18-6-4-3-5-7-18)27-29-23-13-8-20(28)15-24(23)35-27/h3-13,15,19H,2,14,16-17H2,1H3
InChIKeyYEUQJGZADPHDKA-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.42
Rot. Bonds7

About N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42905531) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42905531
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC NameN-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)N(Cc3ccccc3)c3nc4ccc(F)cc4s3)CC2=O)cc1
InChIInChI=1S/C27H24FN3O3S/c1-2-34-22-11-9-21(10-12-22)30-17-19(14-25(30)32)26(33)31(16-18-6-4-3-5-7-18)27-29-23-13-8-20(28)15-24(23)35-27/h3-13,15,19H,2,14,16-17H2,1H3
InChIKeyYEUQJGZADPHDKA-UHFFFAOYSA-N
XLogP5.42
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 43966857
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 51696132
N-benzyl-1-(cyclopropanecarbonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 55331390
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43961566
N-benzyl-1-(4-fluorophenyl)-5-oxo-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 17310597
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41110331
N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 135850115
N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 46569591
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 43986368
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
N-benzyl-4-(4-ethoxyphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 2449845

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 42905531) is N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)N(Cc3ccccc3)c3nc4ccc(F)cc4s3)CC2=O)cc1.
What is the InChIKey of N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YEUQJGZADPHDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-2-34-22-11-9-21(10-12-22)30-17-19(14-25(30)32)26(33)31(16-18-6-4-3-5-7-18)27-29-23-13-8-20(28)15-24(23)35-27/h3-13,15,19H,2,14,16-17H2,1H3.
What are the key properties of N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42905531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).