1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one

C24H27N3O2S — CID 11189372

IUPAC1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H27N3O2S/c28-23-6-3-14-27(23)19-12-16-26(17-13-19)15-11-18-7-9-20(10-8-18)29-24-25-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,19H,3,6,11-17H2
InChIKeyGIYCUMSDCASBAI-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.72
Rot. Bonds6

About 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 11189372) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID11189372
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H27N3O2S/c28-23-6-3-14-27(23)19-12-16-26(17-13-19)15-11-18-7-9-20(10-8-18)29-24-25-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,19H,3,6,11-17H2
InChIKeyGIYCUMSDCASBAI-UHFFFAOYSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one (CID 11189372) is 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one is O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is GIYCUMSDCASBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-23-6-3-14-27(23)19-12-16-26(17-13-19)15-11-18-7-9-20(10-8-18)29-24-25-21-4-1-2-5-22(21)30-24/h1-2,4-5,7-10,19H,3,6,11-17H2.
What are the key properties of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 421.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 11189372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).