[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C18H23N3O2S — CID 5202576

IUPAC[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1
InChIInChI=1S/C18H23N3O2S/c1-23-14-4-5-15-16(12-14)24-18(19-15)21-10-6-13(7-11-21)17(22)20-8-2-3-9-20/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyHXPIVVVIMNAAEK-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.14
Rot. Bonds3

About [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 5202576) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID5202576
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1
InChIInChI=1S/C18H23N3O2S/c1-23-14-4-5-15-16(12-14)24-18(19-15)21-10-6-13(7-11-21)17(22)20-8-2-3-9-20/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyHXPIVVVIMNAAEK-UHFFFAOYSA-N
XLogP3.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 5202576) is [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1.
What is the InChIKey of [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HXPIVVVIMNAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-14-4-5-15-16(12-14)24-18(19-15)21-10-6-13(7-11-21)17(22)20-8-2-3-9-20/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 345.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 5202576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).