2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

C21H23N3O3S — CID 9033622

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-26-17-10-9-14(12-18(17)27-2)22-20(25)13-24-11-5-7-16(24)21-23-15-6-3-4-8-19(15)28-21/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyLBQRICYSYWNYKV-MRXNPFEDSA-N
MW397.50 g/mol
LogP4.09
Rot. Bonds6

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 9033622) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID9033622
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H23N3O3S/c1-26-17-10-9-14(12-18(17)27-2)22-20(25)13-24-11-5-7-16(24)21-23-15-6-3-4-8-19(15)28-21/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyLBQRICYSYWNYKV-MRXNPFEDSA-N
XLogP4.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46561434
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-(2-methoxy-5-methylphenyl)acetamide
CID 9135005
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 9033622) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LBQRICYSYWNYKV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-17-10-9-14(12-18(17)27-2)22-20(25)13-24-11-5-7-16(24)21-23-15-6-3-4-8-19(15)28-21/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3,(H,22,25)/t16-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 9033622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).