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

C20H20ClN3O2S — CID 9033284

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-26-17-9-8-13(11-14(17)21)22-19(25)12-24-10-4-6-16(24)20-23-15-5-2-3-7-18(15)27-20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyHDEICAUWONGASP-MRXNPFEDSA-N
MW401.92 g/mol
LogP4.73
Rot. Bonds5

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

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 9033284) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID9033284
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-26-17-9-8-13(11-14(17)21)22-19(25)12-24-10-4-6-16(24)20-23-15-5-2-3-7-18(15)27-20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyHDEICAUWONGASP-MRXNPFEDSA-N
XLogP4.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,4-dimethoxyphenyl)acetamide
CID 9033622
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
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
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
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 9033284) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is HDEICAUWONGASP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-26-17-9-8-13(11-14(17)21)22-19(25)12-24-10-4-6-16(24)20-23-15-5-2-3-7-18(15)27-20/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(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-chloro-4-methoxyphenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 401.92 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 9033284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).