[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

C19H19N3O2S — CID 4796033

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3O2S/c1-2-24-17-13(7-5-11-20-17)19(23)22-12-6-9-15(22)18-21-14-8-3-4-10-16(14)25-18/h3-5,7-8,10-11,15H,2,6,9,12H2,1H3
InChIKeySUTASYPBPZKKGB-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.07
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (PubChem CID 4796033) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
PubChem CID4796033
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3O2S/c1-2-24-17-13(7-5-11-20-17)19(23)22-12-6-9-15(22)18-21-14-8-3-4-10-16(14)25-18/h3-5,7-8,10-11,15H,2,6,9,12H2,1H3
InChIKeySUTASYPBPZKKGB-UHFFFAOYSA-N
XLogP4.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (CID 4796033) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is CCOc1ncccc1C(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The InChIKey is SUTASYPBPZKKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-24-17-13(7-5-11-20-17)19(23)22-12-6-9-15(22)18-21-14-8-3-4-10-16(14)25-18/h3-5,7-8,10-11,15H,2,6,9,12H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone has a molecular weight of 353.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is sourced from PubChem (CID 4796033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).