1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C17H23N3OS — CID 70730513

IUPAC1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(CN2CCCCC2)CCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H23N3OS/c21-17(12-19-9-4-1-5-10-19)8-11-20(13-17)16-18-14-6-2-3-7-15(14)22-16/h2-3,6-7,21H,1,4-5,8-13H2
InChIKeyINKBGIJZJKIFMY-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.72
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 70730513) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID70730513
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(CN2CCCCC2)CCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C17H23N3OS/c21-17(12-19-9-4-1-5-10-19)8-11-20(13-17)16-18-14-6-2-3-7-15(14)22-16/h2-3,6-7,21H,1,4-5,8-13H2
InChIKeyINKBGIJZJKIFMY-UHFFFAOYSA-N
XLogP2.72
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 70730513) is 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is OC1(CN2CCCCC2)CCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is INKBGIJZJKIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c21-17(12-19-9-4-1-5-10-19)8-11-20(13-17)16-18-14-6-2-3-7-15(14)22-16/h2-3,6-7,21H,1,4-5,8-13H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 317.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70730513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).