2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide

C23H27N3OS — CID 9033327

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H27N3OS/c1-3-16-9-7-10-17(4-2)22(16)25-21(27)15-26-14-8-12-19(26)23-24-18-11-5-6-13-20(18)28-23/h5-7,9-11,13,19H,3-4,8,12,14-15H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyWGTPNTNIWJMWBD-LJQANCHMSA-N
MW393.56 g/mol
LogP5.20
Rot. Bonds6

About 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 9033327) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
PubChem CID9033327
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H27N3OS/c1-3-16-9-7-10-17(4-2)22(16)25-21(27)15-26-14-8-12-19(26)23-24-18-11-5-6-13-20(18)28-23/h5-7,9-11,13,19H,3-4,8,12,14-15H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyWGTPNTNIWJMWBD-LJQANCHMSA-N
XLogP5.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-2,6-diethylphenyl)acetamide
CID 18126884
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17401356
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9032769
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 4824746
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
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-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide (CID 9033327) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is WGTPNTNIWJMWBD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-16-9-7-10-17(4-2)22(16)25-21(27)15-26-14-8-12-19(26)23-24-18-11-5-6-13-20(18)28-23/h5-7,9-11,13,19H,3-4,8,12,14-15H2,1-2H3,(H,25,27)/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 393.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 9033327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).