1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide

C21H23N3O3S — CID 24901584

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H23N3O3S/c22-20(25)15-9-11-24(12-10-15)13-14-26-16-5-7-17(8-6-16)27-21-23-18-3-1-2-4-19(18)28-21/h1-8,15H,9-14H2,(H2,22,25)
InChIKeyCJHALXUVAOMHMH-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.66
Rot. Bonds7

About 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 24901584) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID24901584
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C21H23N3O3S/c22-20(25)15-9-11-24(12-10-15)13-14-26-16-5-7-17(8-6-16)27-21-23-18-3-1-2-4-19(18)28-21/h1-8,15H,9-14H2,(H2,22,25)
InChIKeyCJHALXUVAOMHMH-UHFFFAOYSA-N
XLogP3.66
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide (CID 24901584) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is CJHALXUVAOMHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c22-20(25)15-9-11-24(12-10-15)13-14-26-16-5-7-17(8-6-16)27-21-23-18-3-1-2-4-19(18)28-21/h1-8,15H,9-14H2,(H2,22,25).
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 24901584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).