N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide

C23H25N3O3S — CID 42950696

IUPACN-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(OCCCC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C23H25N3O3S/c1-16-7-4-8-17(15-16)29-14-6-12-21(27)26-13-5-10-19(26)22(28)25-23-24-18-9-2-3-11-20(18)30-23/h2-4,7-9,11,15,19H,5-6,10,12-14H2,1H3,(H,24,25,28)
InChIKeyVAWNBUMWGAOKHG-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.39
Rot. Bonds7

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

N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 42950696) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
PubChem CID42950696
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(OCCCC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C23H25N3O3S/c1-16-7-4-8-17(15-16)29-14-6-12-21(27)26-13-5-10-19(26)22(28)25-23-24-18-9-2-3-11-20(18)30-23/h2-4,7-9,11,15,19H,5-6,10,12-14H2,1H3,(H,24,25,28)
InChIKeyVAWNBUMWGAOKHG-UHFFFAOYSA-N
XLogP4.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 86945128
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
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
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
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 35503924

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide (CID 42950696) is N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide is Cc1cccc(OCCCC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VAWNBUMWGAOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-7-4-8-17(15-16)29-14-6-12-21(27)26-13-5-10-19(26)22(28)25-23-24-18-9-2-3-11-20(18)30-23/h2-4,7-9,11,15,19H,5-6,10,12-14H2,1H3,(H,24,25,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 4.39, 7 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-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42950696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).