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

C22H23N3O2S — CID 86888811

IUPACN-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CCC(=O)N1CCCC1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C22H23N3O2S/c1-15-7-2-3-8-16(15)12-13-20(26)25-14-6-10-18(25)21(27)24-22-23-17-9-4-5-11-19(17)28-22/h2-5,7-9,11,18H,6,10,12-14H2,1H3,(H,23,24,27)
InChIKeyXRAMATDQCLDYKO-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.17
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 86888811) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID86888811
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1ccccc1CCC(=O)N1CCCC1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C22H23N3O2S/c1-15-7-2-3-8-16(15)12-13-20(26)25-14-6-10-18(25)21(27)24-22-23-17-9-4-5-11-19(17)28-22/h2-5,7-9,11,18H,6,10,12-14H2,1H3,(H,23,24,27)
InChIKeyXRAMATDQCLDYKO-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 86945128
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
CID 42950696
N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 86982604
N-(1,3-benzothiazol-2-yl)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 86928151
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
N-(1,3-benzothiazol-2-yl)-1-[2-(5-phenyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 86975262
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 71898227

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 86888811) is N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide is Cc1ccccc1CCC(=O)N1CCCC1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XRAMATDQCLDYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-7-2-3-8-16(15)12-13-20(26)25-14-6-10-18(25)21(27)24-22-23-17-9-4-5-11-19(17)28-22/h2-5,7-9,11,18H,6,10,12-14H2,1H3,(H,23,24,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.17, 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)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86888811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).