2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide

C23H27N3O2S — CID 43054222

IUPAC2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide
SMILESO=C(CN1CCCC1c1nc2ccccc2s1)NCCCOCc1ccccc1
InChIInChI=1S/C23H27N3O2S/c27-22(24-13-7-15-28-17-18-8-2-1-3-9-18)16-26-14-6-11-20(26)23-25-19-10-4-5-12-21(19)29-23/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,24,27)
InChIKeyCXBBXQAIWBWBTA-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.16
Rot. Bonds9

About 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide (PubChem CID 43054222) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide
PubChem CID43054222
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide
SMILESO=C(CN1CCCC1c1nc2ccccc2s1)NCCCOCc1ccccc1
InChIInChI=1S/C23H27N3O2S/c27-22(24-13-7-15-28-17-18-8-2-1-3-9-18)16-26-14-6-11-20(26)23-25-19-10-4-5-12-21(19)29-23/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,24,27)
InChIKeyCXBBXQAIWBWBTA-UHFFFAOYSA-N
XLogP4.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78788035
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 9033045
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 40753101
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(butylcarbamoyl)acetamide
CID 9136079
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9032769
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide (CID 43054222) is 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide is O=C(CN1CCCC1c1nc2ccccc2s1)NCCCOCc1ccccc1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide?
The InChIKey is CXBBXQAIWBWBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-22(24-13-7-15-28-17-18-8-2-1-3-9-18)16-26-14-6-11-20(26)23-25-19-10-4-5-12-21(19)29-23/h1-5,8-10,12,20H,6-7,11,13-17H2,(H,24,27).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide?
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.16, 9 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-(3-phenylmethoxypropyl)acetamide is sourced from PubChem (CID 43054222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).