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

C21H21N3O2S — CID 86882394

IUPACN-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-6-4-7-15(12-14)13-19(25)24-11-5-9-17(24)20(26)23-21-22-16-8-2-3-10-18(16)27-21/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3,(H,22,23,26)
InChIKeyLWQKYQABSNNTDU-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.78
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 86882394) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID86882394
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-6-4-7-15(12-14)13-19(25)24-11-5-9-17(24)20(26)23-21-22-16-8-2-3-10-18(16)27-21/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3,(H,22,23,26)
InChIKeyLWQKYQABSNNTDU-UHFFFAOYSA-N
XLogP3.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
CID 42950696
N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86888811
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-(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)pyrrolidine-2-carboxamide
CID 134235943
(2S)-1-[2-(3-methylphenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768846
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)piperidine-2-carboxamide
CID 134235951
(2R)-1-[2-(methylamino)acetyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235955
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876
1-[3-(3-methylphenyl)propanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 154802314

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide (CID 86882394) is N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide is Cc1cccc(CC(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LWQKYQABSNNTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-6-4-7-15(12-14)13-19(25)24-11-5-9-17(24)20(26)23-21-22-16-8-2-3-10-18(16)27-21/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3,(H,22,23,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.78, 4 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-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86882394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).