[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C24H29N5O2S — CID 5309731

IUPAC[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1
InChIInChI=1S/C24H29N5O2S/c1-2-31-19-6-7-20-21(17-19)32-24(26-20)29-11-8-18(9-12-29)23(30)28-15-13-27(14-16-28)22-5-3-4-10-25-22/h3-7,10,17-18H,2,8-9,11-16H2,1H3
InChIKeyJDDOOXUJRIZODY-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.66
Rot. Bonds5

About [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 5309731) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID5309731
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1
InChIInChI=1S/C24H29N5O2S/c1-2-31-19-6-7-20-21(17-19)32-24(26-20)29-11-8-18(9-12-29)23(30)28-15-13-27(14-16-28)22-5-3-4-10-25-22/h3-7,10,17-18H,2,8-9,11-16H2,1H3
InChIKeyJDDOOXUJRIZODY-UHFFFAOYSA-N
XLogP3.66
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 5309731) is [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1.
What is the InChIKey of [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JDDOOXUJRIZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-2-31-19-6-7-20-21(17-19)32-24(26-20)29-11-8-18(9-12-29)23(30)28-15-13-27(14-16-28)22-5-3-4-10-25-22/h3-7,10,17-18H,2,8-9,11-16H2,1H3.
What are the key properties of [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 451.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 5309731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).