N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C22H23N3O2S — CID 3536846

IUPACN-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)c1ccc(CN2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIInChI=1S/C22H23N3O2S/c1-14(2)16-9-7-15(8-10-16)12-25-13-17(11-20(25)26)21(27)24-22-23-18-5-3-4-6-19(18)28-22/h3-10,14,17H,11-13H2,1-2H3,(H,23,24,27)
InChIKeyAQUOEHPZKBFJSH-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.41
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 3536846) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID3536846
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)c1ccc(CN2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1
InChIInChI=1S/C22H23N3O2S/c1-14(2)16-9-7-15(8-10-16)12-25-13-17(11-20(25)26)21(27)24-22-23-18-5-3-4-6-19(18)28-22/h3-10,14,17H,11-13H2,1-2H3,(H,23,24,27)
InChIKeyAQUOEHPZKBFJSH-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

(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
(3R)-N-(1,3-benzothiazol-2-yl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 8882067
N-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108805574
1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108760829
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93017883
(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-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
N-(6-ethyl-1,3-benzothiazol-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108767836
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 3536846) is N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)c1ccc(CN2CC(C(=O)Nc3nc4ccccc4s3)CC2=O)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is AQUOEHPZKBFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14(2)16-9-7-15(8-10-16)12-25-13-17(11-20(25)26)21(27)24-22-23-18-5-3-4-6-19(18)28-22/h3-10,14,17H,11-13H2,1-2H3,(H,23,24,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]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-(1,3-benzothiazol-2-yl)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 3536846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).