N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide

C22H23N3O4S — CID 46569591

IUPACN-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1CC(=O)N(c2ccc(OC)c(OC)c2)C1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O4S/c1-4-24(22-23-16-7-5-6-8-19(16)30-22)21(27)14-11-20(26)25(13-14)15-9-10-17(28-2)18(12-15)29-3/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyAMJNDVBVZMSXTP-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.72
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 46569591) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID46569591
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1CC(=O)N(c2ccc(OC)c(OC)c2)C1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O4S/c1-4-24(22-23-16-7-5-6-8-19(16)30-22)21(27)14-11-20(26)25(13-14)15-9-10-17(28-2)18(12-15)29-3/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyAMJNDVBVZMSXTP-UHFFFAOYSA-N
XLogP3.72
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569608
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2115355
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46589855
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 51696132
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43961566
3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-ethylamino]propanoic acid
CID 119191735
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
N-benzyl-1-(4-ethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42905531
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 43966857
N-cyclopropyl-1-(3,4-dimethoxyphenyl)-N-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 55594967
N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 55600017

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (CID 46569591) is N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is CCN(C(=O)C1CC(=O)N(c2ccc(OC)c(OC)c2)C1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AMJNDVBVZMSXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-24(22-23-16-7-5-6-8-19(16)30-22)21(27)14-11-20(26)25(13-14)15-9-10-17(28-2)18(12-15)29-3/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(3,4-dimethoxyphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46569591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).