N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide

C23H23N3O3S — CID 86945128

IUPACN-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15-8-10-16(11-9-15)19(27)12-13-21(28)26-14-4-6-18(26)22(29)25-23-24-17-5-2-3-7-20(17)30-23/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,24,25,29)
InChIKeyATRSEZGWXLNCOF-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.20
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide (PubChem CID 86945128) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
PubChem CID86945128
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O3S/c1-15-8-10-16(11-9-15)19(27)12-13-21(28)26-14-4-6-18(26)22(29)25-23-24-17-5-2-3-7-20(17)30-23/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,24,25,29)
InChIKeyATRSEZGWXLNCOF-UHFFFAOYSA-N
XLogP4.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86888811
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
CID 42950696
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
(2S)-N-benzyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110305940
N-(1,3-benzothiazol-2-yl)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 86928151
N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 86982604
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
N-(1,3-benzothiazol-2-yl)-1-[2-(5-phenyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 86975262
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide (CID 86945128) is N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)CCC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ATRSEZGWXLNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-8-10-16(11-9-15)19(27)12-13-21(28)26-14-4-6-18(26)22(29)25-23-24-17-5-2-3-7-20(17)30-23/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86945128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).