2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide

C21H23N3O2S — CID 46561434

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O2S/c1-14-9-10-18(26-2)16(12-14)22-20(25)13-24-11-5-7-17(24)21-23-15-6-3-4-8-19(15)27-21/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,22,25)
InChIKeyHSFKPAVGAICWOE-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 46561434) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID46561434
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H23N3O2S/c1-14-9-10-18(26-2)16(12-14)22-20(25)13-24-11-5-7-17(24)21-23-15-6-3-4-8-19(15)27-21/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,22,25)
InChIKeyHSFKPAVGAICWOE-UHFFFAOYSA-N
XLogP4.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9135005
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 9033622
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033277
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033284
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
N-(2-methoxy-5-methylphenyl)-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51172175
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
methyl 3-[[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 51171318
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 9135390
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 46561434) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CN1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is HSFKPAVGAICWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-9-10-18(26-2)16(12-14)22-20(25)13-24-11-5-7-17(24)21-23-15-6-3-4-8-19(15)27-21/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,22,25).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 381.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 46561434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).